lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-AZSVPQILSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-VMODYCNZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: VYDHNVNGKIOQFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.35, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: CRPOHPYOZHNWCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.4, HBA 6, HBD 1, PSA 82.57, QED 0.77
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: HNEAOQOOUVUUJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.37, ALogP 3.57, HBA 7, HBD 2, PSA 94.6, QED 0.72
Compound (SMILES): COC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: KBEAISSUPZOCOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.35, ALogP 3.62, HBA 7, HBD 1, PSA 91.8, QED 0.75
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: JVWYBRODEHTVBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 368.39, ALogP 3.96, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: KWDAJLCLDANXGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.38, ALogP 4.01, HBA 7, HBD 1, PSA 91.8, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: HRWOOOCQADOZGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 415.45, ALogP 5.03, HBA 6, HBD 3, PSA 97.4, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: XENAFWVEGOOYMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.48, ALogP 5.04, HBA 7, HBD 3, PSA 106.63, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N(C)c3ncnc4cc(OC)c(OC)cc34)cc2)cc1
InChIKey: OEYVCQWJXHIRAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 5.07, HBA 7, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): CCCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: IDNHCMZLIRXIKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.45, ALogP 4.36, HBA 6, HBD 2, PSA 94.6, QED 0.55
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Br)cc4)cc3)c2cc1OC
InChIKey: UHYFEKMYXFEPMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.33, ALogP 5.85, HBA 6, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIKey: FMQNPBJPCTVJNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.42, ALogP 5.36, HBA 6, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1OC
InChIKey: GSBPAVURQGLFRU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.87, ALogP 5.88, HBA 6, HBD 2, PSA 94.6, QED 0.37
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c2cc1OC
InChIKey: LNQQJYGYCYVBCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.43, ALogP 6.1, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)c2cc1OC
InChIKey: FKGPIUWVQHERRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.46, ALogP 5.39, HBA 6, HBD 2, PSA 94.6, QED 0.43
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c2cc1OC
InChIKey: WLMMENNFVTVIKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.5, ALogP 6.24, HBA 6, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3)c2cc1OC
InChIKey: HTOJPCQZNLCDOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 466.5, ALogP 6.24, HBA 6, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1OC
InChIKey: WZLMBXUNTQCPJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 467.89, ALogP 5.83, HBA 6, HBD 3, PSA 97.4, QED 0.33
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1OC
InChIKey: IYYFKBHIIABFTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.92, ALogP 5.85, HBA 6, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCC[n+]1cccc2ccccc21
InChIKey: PENYYZJYSXBPOI-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.41, ALogP 3.66, HBA 0, HBD 0, PSA 7.76, QED 0.51
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCC[n+]1cccc2ccccc21
InChIKey: ATRVRZOMOPGOST-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 314.43, ALogP 4.05, HBA 0, HBD 0, PSA 7.76, QED 0.39
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCC[n+]1cccc2ccccc21
InChIKey: CTCVESFARVIVOE-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 328.46, ALogP 4.44, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCC[n+]1cccc2ccccc21
InChIKey: GENQOQKDJFTHMQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.51, ALogP 5.22, HBA 0, HBD 0, PSA 7.76, QED 0.3
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21
InChIKey: YNPJVSIIZLKGIG-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCOCC[n+]1cccc2ccccc21
InChIKey: WIYYHOZAYWRBEN-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 330.43, ALogP 3.28, HBA 1, HBD 0, PSA 16.99, QED 0.39
Compound (SMILES): C(=C\C[n+]1cccc2ccccc21)\C[n+]1cccc2ccccc21.[Cl-].[Cl-]
InChIKey: QUHDTVPBPZMTCQ-XNOMRPDFSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.42, ALogP 3.82, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): [Br-].[Br-].c1ccc(C[n+]2cccc3ccccc32)c(C[n+]2cccc3ccccc32)c1
InChIKey: UWJFKYUVVGCPJQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.48, ALogP 4.66, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2cccc3ccccc32)cc(C[n+]2cccc3ccccc32)c1
InChIKey: WYCKVKSKMJLSBI-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.48, ALogP 4.66, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2Cc1ccc2ccc(C[n+]3cccc4ccccc43)cc2c1
InChIKey: RLVIMVBYHWPKNP-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.54, ALogP 5.82, HBA 0, HBD 0, PSA 7.76, QED 0.32
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-MPFGFTFXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: SZGSXARYIZZWDD-QSEAXJEQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 588.24, ALogP 4.75, HBA 4, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: OCZSFVBWWMYLHE-XOZDTIMBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Homo sapiens (human) Steroid 5-alpha-reductase type 2
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 414.63, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: GCNIAMGXSPUREJ-WCGMZUJWSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQP7
Assay: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.66, ALogP 5.28, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIKey: GWNYBYFEIPDOHJ-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Mixed type inhibition of Staphylococcus aureus pyruvate carboxylase assessed as inhibition constant pretreated with ATP followed by pyruvate, HCO3- and NADH addition by steady state kinetic analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 290.28, ALogP 0.54, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): O=C1C(c2ccc(O)cc2O)=CC(=O)c2c(O)cccc21
InChIKey: BNSSOWPUOMTPDX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 282.25, ALogP 2.27, HBA 5, HBD 3, PSA 94.83, QED 0.75
Compound (SMILES): O=C1C=C(c2ccc(O)c(O)c2O)C(=O)c2c(O)ccc(O)c21
InChIKey: WRQMLTKQXMRUIN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 314.25, ALogP 1.68, HBA 7, HBD 5, PSA 135.29, QED 0.4
Compound (SMILES): COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OC
InChIKey: GZRCWJUTTURNJO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells by ELISA
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 1, PSA 52.07, QED 0.63
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: STPHMZWFHBAVQX-ZDUSSCGKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.44, ALogP 5.2, HBA 4, HBD 0, PSA 53.51, QED 0.42
Compound (SMILES): C[C@@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
InChIKey: GKQIKYWYJQQLLD-CYBMUJFWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 290.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.44, ALogP 3.89, HBA 5, HBD 0, PSA 87.65, QED 0.55
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccncc1
InChIKey: VZTJDCKYPWZRFM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells by ELISA
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.41, ALogP 4.44, HBA 4, HBD 0, PSA 53.51, QED 0.57
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(F)c1
InChIKey: KTVQYUJWNKKLCQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 9285 nM (pChEMBL 5.03000020980835)
Descriptors: MW 413.4, ALogP 4.58, HBA 4, HBD 0, PSA 53.51, QED 0.32
Compound (SMILES): CNc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JCQXXRQZZUXOPX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.45, ALogP 4.48, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): CCNc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: VGMFSXIEWAKOFX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.48, ALogP 4.87, HBA 5, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JXIZWVBNXZXRKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.46, ALogP 4.4, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N)c1
InChIKey: SPKNFLLCBPBCIV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.42, ALogP 4.02, HBA 5, HBD 1, PSA 79.53, QED 0.61
Compound (SMILES): CO/N=C1\CC(C)(C)Nc2cc(F)c(-c3cccc4cc[nH]c34)c(F)c21
InChIKey: KLDKGGLBNXZUKN-MFKUBSTISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.39, ALogP 5.06, HBA 3, HBD 2, PSA 49.41, QED 0.63
Compound (SMILES): CCO/N=C1\CC(C)(C)Nc2cc(F)c(-c3cccc4cc[nH]c34)c(F)c21
InChIKey: MTAFUPWVPKKRQG-WGOQTCKBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 369.42, ALogP 5.45, HBA 3, HBD 2, PSA 49.41, QED 0.6
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)N1
InChIKey: WAFODAVLOMGAPN-OGLMXYFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 397.47, ALogP 6.23, HBA 3, HBD 2, PSA 49.41, QED 0.5
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12
InChIKey: GDJKXOLGMVNOGF-RDRPBHBLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 6.53, HBA 3, HBD 2, PSA 49.41, QED 0.47
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1
InChIKey: RGMOSYPQLNCAFJ-STBIYBPSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.91, ALogP 6.88, HBA 3, HBD 2, PSA 49.41, QED 0.43
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12
InChIKey: NLDACKJWSTTYSC-MTDXEUNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.47, ALogP 6.14, HBA 3, HBD 2, PSA 49.41, QED 0.52
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/Oc3ccccc3)CC(C)(C)N4)cccc12
InChIKey: YLJMGVLCUSPNRZ-NJZRLIGZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 431.49, ALogP 6.8, HBA 3, HBD 2, PSA 49.41, QED 0.35
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OCc3ccccc3)CC(C)(C)N4)cccc12
InChIKey: AWWXSWMNIGJPHA-WEMUVCOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 445.51, ALogP 6.94, HBA 3, HBD 2, PSA 49.41, QED 0.33
Compound (SMILES): COC(=O)C(C)(C)O/N=C1\CC(C)(C)Nc2cc(F)c(-c3cccc4c(C)c[nH]c34)c(F)c21
InChIKey: NFYJVUPADUMVIG-UXHLAJHPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 455.51, ALogP 5.69, HBA 5, HBD 2, PSA 75.71, QED 0.39
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12
InChIKey: SGSLRJUNARVKFS-RDRPBHBLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 427.5, ALogP 5.51, HBA 4, HBD 3, PSA 69.64, QED 0.48
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: IDOKWANEHDNOLY-XHPQRKPJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.41, ALogP 4.34, HBA 4, HBD 3, PSA 69.64, QED 0.58
Compound (SMILES): CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: NMIXBOUDRDWICA-OOAXWGSJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.44, ALogP 4.73, HBA 4, HBD 3, PSA 69.64, QED 0.56
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: HIEURQCNSGIVBQ-ITYLOYPMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.83, ALogP 4.68, HBA 4, HBD 3, PSA 69.64, QED 0.54
Compound (SMILES): O=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: SEVHTONQYXGODI-QMMMGPOBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 226.16, ALogP -0.26, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): C=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: VZTRXSLJCSNNPV-VIFPVBQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 224.19, ALogP 0.73, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: UXYOZHSRSIIWTB-FJXKBIBVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 258.2, ALogP -1.11, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: KUUDCXGUWLYZPK-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 352.46, ALogP 2.08, HBA 5, HBD 3, PSA 100.19, QED 0.75
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2
InChIKey: KUUDCXGUWLYZPK-SCRDCRAPSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.46, ALogP 2.08, HBA 5, HBD 3, PSA 100.19, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: SGJNLUHSLLRODE-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@@H]1C2
InChIKey: SGJNLUHSLLRODE-SCRDCRAPSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@@H]2CC[C@H]1C2
InChIKey: SGJNLUHSLLRODE-DYEKYZERSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CCC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: GLDQUPKNVVPTGP-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 380.51, ALogP 2.86, HBA 5, HBD 3, PSA 100.19, QED 0.7
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: QOXLHCAPRYUQAH-ZMSDIMECSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.6, ALogP 3.88, HBA 5, HBD 3, PSA 100.19, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: JWRIWXMEJYFPGI-AVDPDVQASA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.6, ALogP 3.64, HBA 5, HBD 3, PSA 100.19, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1
InChIKey: YBLZQYNHOUGJIW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.48, ALogP 2.61, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIKey: SKRHDNAURICTLH-AUJRIZCKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 408.57, ALogP 3.49, HBA 5, HBD 3, PSA 100.19, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIKey: SKRHDNAURICTLH-PSGMQZRDSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.57, ALogP 3.49, HBA 5, HBD 3, PSA 100.19, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@H]1CN2CCC1CC2
InChIKey: LSMLUMRJVVLATC-AWEZNQCLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.5, ALogP 1.37, HBA 6, HBD 3, PSA 103.43, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NCc1ccccc1
InChIKey: CCBRPMFCKGSWFQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 362.46, ALogP 2.48, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC(C)(C)c1ccccc1
InChIKey: SVACBJJCDKJNBI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 390.51, ALogP 3.22, HBA 5, HBD 3, PSA 100.19, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CCc2ccccc21
InChIKey: GHEZILJZCGFHBE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.49, ALogP 2.97, HBA 5, HBD 3, PSA 100.19, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NN1CCCC1
InChIKey: KBATXOWEPOXWPL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 1.29, HBA 6, HBD 3, PSA 103.43, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: TZLHDNGXJDMGEW-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.47, ALogP 2.44, HBA 5, HBD 2, PSA 97.39, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1O[C@@H]1C[C@@H]2CC[C@H]1C2
InChIKey: TZLHDNGXJDMGEW-MBNYWOFBSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.47, ALogP 2.44, HBA 5, HBD 2, PSA 97.39, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: XCVYWQFNBIOPIX-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.5, ALogP 3.07, HBA 4, HBD 3, PSA 87.3, QED 0.77
Compound (SMILES): CC(C)(C)CC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: PNKQHCZNJVAYFX-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 365.5, ALogP 2.92, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: JUQIWAFSXRWLSO-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 367.47, ALogP 2.9, HBA 6, HBD 2, PSA 97.39, QED 0.85
Compound (SMILES): CN(C(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2)C(C)(C)C
InChIKey: WFIFDHFKQCORMM-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 380.51, ALogP 2.81, HBA 5, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): CC(C)(C)NC(=N)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: WPHJCHOAAXVXAQ-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 2.28, HBA 5, HBD 4, PSA 106.97, QED 0.48
Compound (SMILES): CN(C(=O)NC(C)(C)C)S(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: DTNIFHDQESVTDC-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.51, ALogP 2.81, HBA 5, HBD 2, PSA 91.4, QED 0.84
Compound (SMILES): CC(C)(C)c1cccc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)c1
InChIKey: PMMPJWFJIJZLTB-RZQQEMMASA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.56, ALogP 4.78, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CC(C)(C)c1csc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIKey: INGOGTFUMZGBBN-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.58, ALogP 4.24, HBA 6, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)[nH]n1
InChIKey: YHYXRYXPBZEVFS-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.53, ALogP 3.5, HBA 5, HBD 3, PSA 99.77, QED 0.73
Compound (SMILES): CC(C)c1n[nH]c(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIKey: UCKMHPVVANEWOV-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.49, ALogP 2.72, HBA 6, HBD 3, PSA 112.66, QED 0.71
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: CWSNZLKGGODPSS-NJZAAPMLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1NC1CC2CCC1C2
InChIKey: CWSNZLKGGODPSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to human BRS3
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2
InChIKey: SGJNLUHSLLRODE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by cell-based GRPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: PJMNPDOPNJTQII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.58, ALogP 5.07, HBA 2, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): O=C(CCC1CCCC1)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIKey: WYOMIXMGAWOHJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.47, ALogP 3.72, HBA 2, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: PBORMSXACWGICM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.5, ALogP 4.03, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: MYZBNWFXPSTUQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.52, ALogP 4.29, HBA 2, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: ZTGKVOWLMNFXKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.55, ALogP 4.85, HBA 2, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: FSZIWBQAGMXHIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 399.58, ALogP 5.02, HBA 2, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)CC3CCCC3)CC2)cc1
InChIKey: IELFAIYXQABENE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.55, ALogP 4.63, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1
InChIKey: IDNINIUPGPXQTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.53, ALogP 4.24, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCCC3)CC2)cc1
InChIKey: BJZOYBVYPLZMMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.55, ALogP 4.63, HBA 2, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC(C)CCC(=O)N1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: PYWFHTUNNRTQNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.54, ALogP 4.49, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: KUUPTUHQEKXJMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 413.95, ALogP 5.02, HBA 2, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: HFOSMIYNMKJRQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.39, ALogP 5.67, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIKey: OLJLWTWDLVDDKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.39, ALogP 5.67, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: KQDFTCQWYWGQQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.5, ALogP 5.38, HBA 2, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: VMCSEFNEMZGBGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.57, ALogP 4.43, HBA 3, HBD 1, PSA 55.89, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1
InChIKey: SAKUEOHMONHMLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.52, ALogP 3.48, HBA 3, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1
InChIKey: MIBQBFVAZRBAFD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcoumarin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)on1
InChIKey: BRYFIBRPXKDGCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1
InChIKey: UDPNQIONEGYJQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.39, ALogP 1.48, HBA 5, HBD 1, PSA 87.91, QED 0.88
Compound (SMILES): Cc1onc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)c1C
InChIKey: DCMAMTDVFZUNEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.42, ALogP 1.78, HBA 5, HBD 1, PSA 87.91, QED 0.88