lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-c1ccc(NC(=O)C[C@H](N)C(=O)O)cc1
InChIKey: COQZBTDDWHZQFD-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.34, ALogP 2.4, HBA 3, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): CCc1cc(-c2ccc(F)c(Cl)c2)ccc1NC(=O)C[C@H](N)C(=O)O
InChIKey: FAAZYFWXJOLYDB-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.8, ALogP 3.45, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1cccc(C(F)(F)F)c1
InChIKey: OXLGRRCHUJEPLH-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2ccc(F)c(Cl)c2)c(C(F)(F)F)c1)C(=O)O
InChIKey: MJVRZPPTZDJHOD-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.75, ALogP 3.91, HBA 3, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](N)C(=O)O)cc1-c1cccc(C(F)(F)F)c1
InChIKey: ZSBSNYMQEXQWQT-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)C(=O)O
InChIKey: NGYBWUWAZHMQRP-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.32, ALogP 2.14, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(Cl)ccc1-2)C(=O)O
InChIKey: WXVBLLQGBPMCBA-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.77, ALogP 2.65, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2)C(=O)O
InChIKey: UWHHZYOBBZGRIH-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.22, ALogP 2.76, HBA 3, HBD 3, PSA 92.42, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1c(Cl)cc(Cl)cc1-2)C(=O)O
InChIKey: UJOVSQYLMTYASM-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.22, ALogP 3.31, HBA 3, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(C(F)(F)F)ccc1-2)C(=O)O
InChIKey: RQMJHVCNUOBABB-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.32, ALogP 3.02, HBA 3, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O
InChIKey: ZWSCZNCTZIFFBX-LBPRGKRZSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.28, ALogP 2.6, HBA 4, HBD 3, PSA 105.56, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Oc2ccc(F)c(F)c2)cc1)C(=O)O
InChIKey: UMROIBNSBXKJGZ-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 336.29, ALogP 2.5, HBA 4, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: VNESGVWLCUTKMJ-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.31, ALogP 3.11, HBA 3, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1NC(=O)C[C@H](N)C(=O)O
InChIKey: ZUJCVROZZWXJLM-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: JHPMJNZQSSOYSF-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.34, ALogP 3.42, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(Cl)cc1
InChIKey: QMRRQNBUFUTPRG-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.79, ALogP 3.06, HBA 3, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(Cl)c(Cl)c1
InChIKey: MBQGVKLYPFNSIW-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.23, ALogP 3.71, HBA 3, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)Nc1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F)C(=O)O
InChIKey: XHYJLDWUJNYZML-QMMMGPOBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.27, ALogP 3.67, HBA 3, HBD 3, PSA 92.42, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O
InChIKey: RRVNMFFPCRSEBP-SFHVURJKSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.38, ALogP 3.25, HBA 3, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIKey: WDYJIQGHSWOBSI-HNNXBMFYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.34, ALogP 2.02, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)O
InChIKey: JBLRMICHCQXNOR-AWEZNQCLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.31, ALogP 1.64, HBA 4, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): CC(=O)N1CCCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c21
InChIKey: SKPNANPTKQORRY-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 3 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 600.16, ALogP 3.73, HBA 5, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)CC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: CHKKKMVWAASWKU-VSJLXWSYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 3 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 698.29, ALogP 4.18, HBA 6, HBD 2, PSA 102.06, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CCCC3)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: AGARXGRVNIJDFP-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 3 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 557.14, ALogP 4.31, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CN(C)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIKey: BOSMDIPMRDHNDU-HMDBZMABSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP MSH binding towards human melanocortin 3 receptor
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 600.21, ALogP 3.85, HBA 5, HBD 2, PSA 67.92, QED 0.43
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4ccco4)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: AGSBBYWOIJYGFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 504.54, ALogP 3.64, HBA 10, HBD 1, PSA 116.02, QED 0.31
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCC(F)F)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: BPUBCSOLJYVZOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 488.49, ALogP 3.12, HBA 9, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCC(Cc5ccccc5)CC4)=CC3=O)c2cc1OC
InChIKey: CAXZFXRSCLKMIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.61, ALogP 3.95, HBA 9, HBD 1, PSA 102.88, QED 0.31
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=CC3=O)c2cc1OC
InChIKey: JJWDGFHYXVCNTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 569.1 nM (pChEMBL 6.25)
Descriptors: MW 389.8, ALogP 2.23, HBA 8, HBD 1, PSA 99.64, QED 0.57
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N(C)C)=CC3=O)c2cc1OC
InChIKey: UUBZWAIPFFICKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.42, ALogP 1.56, HBA 9, HBD 1, PSA 102.88, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(C)C)=CC3=O)c2cc1OC
InChIKey: INCFEBMAXCEDKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.43, ALogP 2.42, HBA 9, HBD 1, PSA 108.87, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCN(Cc5ccccc5)CC4)=CC3=O)c2cc1OC
InChIKey: ZAGFZSSYVPPYHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.6, ALogP 2.81, HBA 10, HBD 1, PSA 106.12, QED 0.31
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=C(Cl)C3=O)c2cc1OC
InChIKey: GVKMWIQIPNJGDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.86, ALogP 2.89, HBA 9, HBD 1, PSA 108.87, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=C(Cl)C3=O)c2cc1OC
InChIKey: RMOMQGWOWUADTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.82, ALogP 2.21, HBA 9, HBD 1, PSA 108.87, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(NC3=C(SC)C(=O)C(OC)=C(Cl)C3=O)c2cc1OC
InChIKey: VAIMARJQCKJTNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.92, ALogP 2.9, HBA 10, HBD 1, PSA 108.87, QED 0.44
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4ccccc4)=CC3=O)c2cc1OC
InChIKey: HAAIPHUOKJECPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 560.1 nM (pChEMBL 6.25)
Descriptors: MW 447.45, ALogP 3.07, HBA 9, HBD 1, PSA 108.87, QED 0.39
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1OC
InChIKey: CTIUEAVLGKLBEJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 449.41, ALogP 2.32, HBA 9, HBD 1, PSA 108.87, QED 0.41
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccnc4)=CC3=O)c2cc1OC
InChIKey: HSVARJCHTHWILA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.46, ALogP 2.61, HBA 10, HBD 1, PSA 121.76, QED 0.36
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(NCCN2CCOCC2)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: SHUVSCHNMZHWMV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 597.1, ALogP 2.75, HBA 8, HBD 3, PSA 132.44, QED 0.31
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCCO)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: VMLXQVRAOYTIFJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 527, ALogP 2.93, HBA 6, HBD 3, PSA 128.17, QED 0.37
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCCCC4)=CC3=O)c2cc1OC
InChIKey: GGZYCXRYKHXMHU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.48, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc(F)cc4)=CC3=O)c2cc1OC
InChIKey: UGFSMYYKVIDJFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 239.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCCN(C)c4ccccc4)=CC3=O)ncnc2cc1OCC1CCN(C)CC1
InChIKey: MUKKZDFFRCURFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 557.65, ALogP 3.84, HBA 10, HBD 1, PSA 106.12, QED 0.35
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: ZLVIQYFQBVQPGT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 598.08, ALogP 2.72, HBA 8, HBD 2, PSA 129.64, QED 0.34
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4ccc(-n5ccnc5)cc4)=CC3=O)c2cc1OC
InChIKey: GHIMBGCTNOYREA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.51, ALogP 3.26, HBA 11, HBD 1, PSA 126.69, QED 0.25
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(c4ccccc4)C(F)(F)F)=CC3=O)c2cc1OC
InChIKey: VRUMEXWWYOYMKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 529.47, ALogP 4.32, HBA 9, HBD 1, PSA 108.87, QED 0.3
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)NC(=O)c3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: SBYOJGQINPGOFZ-FSRJSHLRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 598.08, ALogP 2.66, HBA 8, HBD 2, PSA 137.48, QED 0.2
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4F)=CC3=O)c2cc1OC
InChIKey: BOFKJMGKQNXFJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OCC4CC4)C3=O)c2cc1OC
InChIKey: UXSZLPFXYMMYQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 459.89, ALogP 2.99, HBA 9, HBD 1, PSA 108.87, QED 0.42
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=C(OC)C3=O)c2cc1OC
InChIKey: ZAXSJQBJPFXJDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 479.44, ALogP 2.29, HBA 10, HBD 1, PSA 118.1, QED 0.36
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OC(CF)CF)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: CBSHBGUVQMYJHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 502.52, ALogP 3.16, HBA 9, HBD 1, PSA 102.88, QED 0.35
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4ccccn4)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: NGDVZBFTXZRYPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.57, ALogP 3.45, HBA 10, HBD 1, PSA 115.77, QED 0.3
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccncc32)c2ccc(Cl)cc2)cc1
InChIKey: KADSBHRUZZTVJC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 571.06, ALogP 2.73, HBA 8, HBD 2, PSA 133.3, QED 0.27
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: HIQATIKDFNQXOP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 570.07, ALogP 3.34, HBA 7, HBD 2, PSA 120.41, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: LWNJDAOBKCPZOY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 556.04, ALogP 2.95, HBA 7, HBD 2, PSA 120.41, QED 0.37
Compound (SMILES): COCCOCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: SYQHKFJZYINWHL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.05, ALogP 3.05, HBA 8, HBD 2, PSA 135.63, QED 0.23
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BLNZMQLSYBZPRO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 543, ALogP 3.03, HBA 7, HBD 2, PSA 126.4, QED 0.3
Compound (SMILES): C#CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: RRFLDGUEDAERPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 241.33, ALogP 2.67, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2sccc2c1
InChIKey: LBFUJDBHOHXJQO-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.41, ALogP 3.32, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1
InChIKey: WVVWYADPMHXTDM-NJNXFGOHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 399.51, ALogP 4.18, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1
InChIKey: WVVWYADPMHXTDM-DAFNUICNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.51, ALogP 4.18, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): C[C@@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2[C@@H]1CCC(F)(F)F
InChIKey: MXPHFJGIBXHDIU-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.32, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC(C)C[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: MZKUBDLTVNYFCX-WDEREUQCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 338.37, ALogP 5.15, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@H]1C
InChIKey: IAOXLWDRNCVJBE-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: RVFJUGFEQYVYCP-ZVMPEUKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested for the opioid receptor kappa 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]U-69593 radioligand
Measurement: Ki = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 359.56, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CC(C)[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: KXGOSZXOKPHJFK-NEPJUHHUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.31, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: UTNKRZDTQCZJAV-UIMJFUIOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 872.81, ALogP -0.95, HBA 23, HBD 1, PSA 311.89, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: VRXJCJYEASMQQU-ZESVGKPKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human recombinant isozyme CA9 by CO2 hydration method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.55, ALogP -4.94, HBA 16, HBD 8, PSA 269.4, QED 0.14
Compound (SMILES): C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13OC4OC(=O)[C@H](O)C45[C@H](C(C)(C)C)[C@@H](O)C(OC1=O)[C@]53[C@H]2O
InChIKey: KDKROYXEHCYLJQ-DDQXZYLESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 424.4, ALogP -1.51, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): N=C(N)Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RDUQRAUYJHCRJD-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 468.47, ALogP -0.15, HBA 10, HBD 7, PSA 200.44, QED 0.14
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCC4CCCCC4C3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: AEGKEQPSPQTHKK-HSJBNPAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested for the opioid receptor kappa 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]U-69593 radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.61, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: HJZFHFVNSCRUMR-UITDNDJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human opioid delta receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 805.07, ALogP 8.09, HBA 9, HBD 1, PSA 105.61, QED 0.08
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3CC(OC)OC3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-CLADQVCGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: AUJWWBGAFLMMKB-SMTRIPRVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12
InChIKey: BJCYJTZOIYTVTC-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 442.57, ALogP 3.23, HBA 3, HBD 4, PSA 126.52, QED 0.18
Compound (SMILES): O=Cc1cc2ccc(C(=O)Nc3cccc4c5c([nH]c34)[C@@H]3Oc4c(O)ccc6c4[C@@]34CCN(CC3CC3)[C@H](C6)[C@]4(O)C5)cc2cc1C=O
InChIKey: FAAITYPIDMPBCP-GSMBKCQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from kappa opioid receptor expressed in human HEK293 cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 639.71, ALogP 5.6, HBA 7, HBD 4, PSA 131.96, QED 0.18
Compound (SMILES): O=C1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZLDCLRRKTDHPKZ-UNMCSNQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.45, ALogP 3.7, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCN(CCCc2ccc(CCCN(CCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: STILCXPFLFVFPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to YFP fused 5HT4 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1184.31
Compound (SMILES): C[C@@H]1CC[C@H]([C@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HWLLYFXDDGGHOE-YVILZHTOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 394.32, ALogP 3.83, HBA 3, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: ZHTZIUSLOIZPHL-KNTDEHBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4C)[C@@H](C2)N(C)CC[C@]315
InChIKey: RIURPOJYJOVIKD-FGNNMPKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4Cl)[C@@H](C2)N(C)CC[C@]315
InChIKey: MZOINCAZOJZJFT-QVUVTZRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 535.08, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(C)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: FLLNTYIXKCHHQH-TXFKFGOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: KODQXFPDEKACDT-WJCIMCJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 535.08, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: PJWLZVHHANRDDX-WJCIMCJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4[N+](=O)[O-])[C@@H](C2)N(C)CC[C@]315
InChIKey: FMABZRUGTFUOAV-QVUVTZRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: DJZCBLWYODYYBU-NXBHRNTPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H]2C[C@@]34CC[C@@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)cc1
InChIKey: ULMSSZRDKGYCJJ-DYYWPUJDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: PRPILDKNAGXNHG-KDNTWPCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.61, ALogP 3.67, HBA 5, HBD 2, PSA 71.03, QED 0.63
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: UTZGXQJYZFJMQA-XLFZSTNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JBOQQMROLOTLHB-QXBRHUNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: HVJSRTWEAYGCPN-QTXVBCKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ATSAUJUUMADFLJ-ODGCDXHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JNSXETCCDYBEEE-ODGCDXHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 531.61, ALogP 3.57, HBA 7, HBD 2, PSA 114.17, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: JLGLWPIHBBGNAU-WOYXWXRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.66, ALogP 4.44, HBA 5, HBD 1, PSA 42.96, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: LODHFYXTHWDEIJ-QFYDYFOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 741.55 nM (pChEMBL 6.130000114440918)
Descriptors: MW 521.1, ALogP 5.1, HBA 5, HBD 1, PSA 42.96, QED 0.51
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: XYKPUZDBFYADTM-BNSXOKBISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 2, PSA 53.96, QED 0.62
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IPCUROXJWYEEMT-HZLTZPQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 507.07, ALogP 4.79, HBA 5, HBD 2, PSA 53.96, QED 0.55
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccccc5C)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KMRLAXVKJZMFFJ-LABJTRQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccc(C)cc5)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IQUJPSZZBAYWMS-JBSWOLFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta opioid receptor
Measurement: Ki = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1
InChIKey: YMTNCGNKMLTCMT-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.59, ALogP 3.27, HBA 3, HBD 4, PSA 126.52, QED 0.17
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CC=C)c1=O
InChIKey: HCIZQLZOFGBZIE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 530.59, ALogP 1.39, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3ccc(CC(=O)O)cc3)[nH]c2c1=O
InChIKey: AEGGQHBFSYNDCU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.36, ALogP 1.51, HBA 5, HBD 3, PSA 120.84, QED 0.63
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2
InChIKey: VIVONNOAICGKHO-YHTQWIGQSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding activity against human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.56, ALogP 4.78, HBA 3, HBD 2, PSA 71.92, QED 0.62
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)C2
InChIKey: QSGPKQOEFRHVCP-OULLVITASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding activity against human 5-hydroxytryptamine 1B receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 437.59, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.58
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)CC2
InChIKey: ZZHVRXFTAGBDQH-HPOKFRIQSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding activity against human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.57, ALogP 4.69, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C#N)ccc4C3)CC2)c1.Cl
InChIKey: AWMRZHJPWZALJK-UCIRXCHQSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding activity against human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.66, ALogP 4.1, HBA 5, HBD 1, PSA 90.27, QED 0.59
Compound (SMILES): Cl.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: SFWYWKVSAHDQRB-HBYDGSNJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C.Cl
InChIKey: UCNVSBQROAIZQM-YEJCBSSVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl
InChIKey: KYZSTRAQAABJLW-LDOMCPGLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82