lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (106 to 492 residues) (unknown origin) using Boc-QAR-AMC as substrate measured for 20 mins by spectrophotometer analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCOC)cc1
InChIKey: CYPVJCOBKJNJHT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 649.77, ALogP 5.05, HBA 9, HBD 3, PSA 157.72, QED 0.17
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: FRDFJOGXKADPIP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 675.85, ALogP 6.79, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): C=C1C(/C=C/C(=O)[O-])=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+].[Na+]
InChIKey: FFSAMJAWIXRHRU-DBYOFILOSA-L
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.36, ALogP 0.55, HBA 6, HBD 2, PSA 141.94, QED 0.56
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(SCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: CWVPWDCSUUAZSZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 441.47, ALogP 2.68, HBA 7, HBD 4, PSA 149.71, QED 0.37
Compound (SMILES): COCCNCCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: UFLGKZDFVFEGCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.55, ALogP 2.56, HBA 8, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
InChIKey: JMHJWBAIAMVOJF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 633.77, ALogP 5.81, HBA 8, HBD 3, PSA 148.49, QED 0.17
Compound (SMILES): CCOC(=O)C[C@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: QQIZZZZYZWSQLD-SJORKVTESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.55, ALogP 3.89, HBA 9, HBD 2, PSA 132.8, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(C#N)c3)c3c(N)ncnc3n2)cc1
InChIKey: ORGNXFDWQWYIOB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 366.43, ALogP 3.88, HBA 6, HBD 1, PSA 91.72, QED 0.59
Compound (SMILES): CN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HUZDGCVNDDSQGA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.48, ALogP 2.11, HBA 7, HBD 2, PSA 100.51, QED 0.7
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)CCC3
InChIKey: WDRLKIRDOFPOEI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.52, ALogP 3.64, HBA 6, HBD 3, PSA 112.31, QED 0.45
Compound (SMILES): CNc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3
InChIKey: FVAAWDJZOLPJRV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.55, ALogP 4.39, HBA 5, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(C)nc5cc43)cc2)cc1
InChIKey: IODKXSBKLLPRHC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 447.56, ALogP 4.67, HBA 5, HBD 1, PSA 75.29, QED 0.48
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc3n2)cc1
InChIKey: LPLWRKUKLKHHRJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.42, ALogP 5.03, HBA 5, HBD 1, PSA 67.93, QED 0.51
Compound (SMILES): CC(C)(C)ONC(=O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: LCVKKKFECGWBDT-RGVLZGJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.39, ALogP 2.94, HBA 6, HBD 4, PSA 111.38, QED 0.37
Compound (SMILES): CC(C)CCCC(C)CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: XQXDURSMCSZFTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.53, ALogP 5.42, HBA 6, HBD 4, PSA 99.02, QED 0.29
Compound (SMILES): CC(CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)CC(C)(C)C
InChIKey: VIZZNTMFZJICBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.5, ALogP 5.03, HBA 6, HBD 4, PSA 99.02, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NNC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YPRSNGQEOLOYSW-NHXLNYOLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 827.98, ALogP 3.54, HBA 9, HBD 10, PSA 257.9, QED 0.04
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1
InChIKey: MJYXPDQIKRBDOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 609.81, ALogP 7.64, HBA 7, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccccc3Br)c12
InChIKey: PZRSABDUVIZFBV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: ITUXIIYRXPLYNH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): CSc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3
InChIKey: WCNVWOCWRJCMQZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 449.6, ALogP 5.07, HBA 5, HBD 1, PSA 66.06, QED 0.43
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(N)=O)CC3)c3ncnc(N)c23)c1
InChIKey: ZWOJEBVNAWIFMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.45, ALogP 1.81, HBA 7, HBD 2, PSA 112.29, QED 0.7
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: IQMVMHITWPJRIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.46, ALogP 2.5, HBA 8, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCN(CCO)CC1
InChIKey: WJSCDYSIDGEWEB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.43, ALogP 2.02, HBA 7, HBD 3, PSA 100.43, QED 0.66
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: CHWHVQUNCYDPDK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.43, ALogP 1.51, HBA 7, HBD 3, PSA 123.29, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)N[C@H](CNN[C@@H](Cc1ccccc1)C(N)=O)CC(=O)O
InChIKey: QJCDRMOXUZQBPT-FEUMTUKOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 840.98, ALogP 2.94, HBA 10, HBD 10, PSA 266.1, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)CNN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IPYVJGGFKWJONQ-FEUMTUKOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 840.98, ALogP 2.94, HBA 10, HBD 10, PSA 266.1, QED 0.03
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCO)CC3)c3ncnc(N)c23)c1
InChIKey: OVTSFQUFYKJILE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.45, ALogP 2.32, HBA 7, HBD 2, PSA 89.43, QED 0.72
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(=O)N(C)C)CC3)c3ncnc(N)c23)c1
InChIKey: TUXRFGDOGJUGFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.51, ALogP 2.41, HBA 7, HBD 1, PSA 89.51, QED 0.7
Compound (SMILES): CCOC(=O)C[C@H]1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1
InChIKey: SFUOPNLOTSTSRR-ZIAGYGMSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.44, ALogP 2.24, HBA 8, HBD 3, PSA 115.29, QED 0.58
Compound (SMILES): CCOC(=O)C[C@H]1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1
InChIKey: NSBNFOWYPJTLFF-HUUCEWRRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.44, ALogP 2.54, HBA 7, HBD 2, PSA 95.06, QED 0.67
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(C3CCOCC3)c12
InChIKey: XSGLZJBVXCOQRF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.46, ALogP 2.4, HBA 8, HBD 1, PSA 99.28, QED 0.73
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(C3CCCC3)c12
InChIKey: OGVLWYXNJLXFRD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.46, ALogP 3.16, HBA 7, HBD 1, PSA 90.05, QED 0.75
Compound (SMILES): NC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: XSEYUQUDEYQLNQ-WIMVAJRLSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 379.35, ALogP -0.5, HBA 7, HBD 2, PSA 156.96, QED 0.52
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NNC[C@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OVKOPOLFOLJZBP-AKHLYMRDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 855.01, ALogP 3.29, HBA 10, HBD 9, PSA 257.31, QED 0.03
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cc(Cl)ccc3Cl)c12
InChIKey: SETOOABICCJOLZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.33, ALogP 4.48, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): O=C(Nc1cccc2c1ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: WFOHFXRVZBRLFW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human microsomal triglyceride transfer protein in HepG2 cells using apoB secretion assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 726.72, ALogP 9.79, HBA 4, HBD 2, PSA 76.02, QED 0.11
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WGLUGCWPGGPJHO-KGQXAQPSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 619.63, ALogP 2.07, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)on1
InChIKey: CRIZJSRKPJTIPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Selectivity as the ratio of Ki value towards 5-hydroxytryptamine 2C receptor to that of pA2 value towards 5-hydroxytryptamine 2B receptor
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.29, ALogP 3.12, HBA 4, HBD 2, PSA 72.09, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3sccc3c2)on1
InChIKey: YBZGYBAAFHXSCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Selectivity as the ratio of Ki value towards 5-hydroxytryptamine 2C receptor to that of pA2 value towards 5-hydroxytryptamine 2B receptor
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 273.32, ALogP 3.84, HBA 4, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIKey: UBWQPNUMOWPKSI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 532.62, ALogP 3.85, HBA 7, HBD 2, PSA 127.23, QED 0.35
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(C3CCCCC3)c12
InChIKey: UGHRKFGZKYCPOJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.49, ALogP 3.55, HBA 7, HBD 1, PSA 90.05, QED 0.73
Compound (SMILES): CCC(CC)c1cc(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c12
InChIKey: JGGMRYXLZPIOPO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 378.48, ALogP 3.41, HBA 7, HBD 1, PSA 90.05, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)nc(C)n5C)cc2)cc1
InChIKey: SGOORAUJIGKLFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.59, ALogP 4.68, HBA 6, HBD 0, PSA 64.43, QED 0.43
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Cl)c3Cl)c12
InChIKey: YPAWBHMHMIWQAZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.33, ALogP 4.48, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): O=C(OCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: BSQWGVYJYBBQQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.39, ALogP 3.77, HBA 6, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): Cc1ccc2c(ncn2CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: JSERVZZVBREDDK-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human microsomal triglyceride transfer protein in HepG2 cells using apoB secretion assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 740.75, ALogP 10.1, HBA 4, HBD 2, PSA 76.02, QED 0.11
Compound (SMILES): Cc1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIKey: PIGGVVZLWRHKDP-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human microsomal triglyceride transfer protein in HepG2 cells using apoB secretion assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 740.75, ALogP 10.1, HBA 4, HBD 2, PSA 76.02, QED 0.11
Compound (SMILES): COc1cccc(-c2cn(C3CCNC3)c3ncnc(N)c23)c1
InChIKey: YZMSNPZCAJEYHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 2, PSA 77.99, QED 0.78
Compound (SMILES): COc1cccc(-c2cn(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1
InChIKey: MVJIDURGJSOZKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 409.49, ALogP 3.87, HBA 7, HBD 1, PSA 95.5, QED 0.71
Compound (SMILES): N#C[C@H](N[C@H](CC(=O)NC(Cc1ccccc1)C(N)=O)C(=O)O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: WSOLHUNINFVSHC-ZNBPAQNLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 610.67, ALogP 2.54, HBA 7, HBD 6, PSA 199.43, QED 0.12
Compound (SMILES): N#C[C@@H](N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: ZWYLMMDJESRZSO-XFTNXAEASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.67, ALogP 2.54, HBA 7, HBD 6, PSA 199.43, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C1
InChIKey: ZXAJVNQEBDPRSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.46, ALogP 3.57, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): CC(C)c1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIKey: OCKWNBAFSLXMEG-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human microsomal triglyceride transfer protein in HepG2 cells using apoB secretion assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 768.8, ALogP 10.91, HBA 4, HBD 2, PSA 76.02, QED 0.1
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCCC(C)C)cc1
InChIKey: NHDGOHXTCGARJL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 689.83, ALogP 5.78, HBA 9, HBD 2, PSA 148.93, QED 0.18
Compound (SMILES): O=C(Oc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: DZGFZWXTFNJNOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 3.63, HBA 6, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): O=C(Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O)NOCc1ccccc1
InChIKey: NQSXLQDSUVJXKV-YDZHTSKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 392.41, ALogP 3.34, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): CONC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: BGUHGGDSWQHBEP-LZYBPNLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 302.29, ALogP 1.85, HBA 6, HBD 4, PSA 111.38, QED 0.39
Compound (SMILES): C=C1C(/C=C/C(=O)OC)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: KJELRFZEVAMJQE-GCFYWEILSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.38, ALogP 0.64, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): CCOC(=O)CNC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HMXROVPJWJVJAW-QCCGTXRUSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 465.44, ALogP -0.31, HBA 9, HBD 2, PSA 169.27, QED 0.31
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc2cc(CO)ccc2c1)CCC3
InChIKey: SLCHNYIKJBZPFO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.45, ALogP 3.74, HBA 4, HBD 3, PSA 78.17, QED 0.52
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: ZLVJBSQEZXKUSC-ZENOOKHLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.47, ALogP 1.98, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): N[C@@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2cccc(F)c2)C1
InChIKey: IWXJNMIPPGJIDW-NILFDRSVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 367.45, ALogP 2.4, HBA 5, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1O2
InChIKey: PFFMWFZKIJIGTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2cccc(F)c2)C1
InChIKey: IWXJNMIPPGJIDW-GLQYFDAESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.45, ALogP 2.4, HBA 5, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NCc1ccc2ccccc2c1
InChIKey: TXAMEGHARXAGDK-UXHICEINSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.47, ALogP 3.11, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): N[C@H](C1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: CBYVKCWWBQBUGT-KGLIPLIRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 339.82, ALogP 1.37, HBA 4, HBD 4, PSA 104.45, QED 0.62
Compound (SMILES): N[C@H](C1CCCCC1)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: CPNCBQATOXCXPS-MSOLQXFVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.43, ALogP 2.55, HBA 4, HBD 4, PSA 87.38, QED 0.64
Compound (SMILES): CC(C)(C)CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: UQHPIGQZXWZJOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 359.42, ALogP 4.01, HBA 6, HBD 4, PSA 99.02, QED 0.46
Compound (SMILES): CCCC[C@H](N[C@H](C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNLSXJCDLVTJMM-PJRHAEEISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 723.83, ALogP 3.22, HBA 8, HBD 7, PSA 228.53, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: JOARRVKABNAADS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.37, ALogP 3.37, HBA 6, HBD 4, PSA 99.02, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: DAXUVEJLUCSOEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 303.31, ALogP 2.59, HBA 6, HBD 4, PSA 99.02, QED 0.5
Compound (SMILES): CCCC[C@@H](N)C(O)C(=O)N[C@@H](C)C(=O)OCC
InChIKey: VVTUEGHHMBHBKM-QIIDTADFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 260.33, ALogP -0.07, HBA 5, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): CS(=O)(=O)NCCS(=O)(=O)N[C@H]1CC[C@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: VVBQVWPKSMHESE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.54, ALogP -1.43, HBA 6, HBD 3, PSA 138.67, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: LKYFKLGYIAVFES-MAZHCROVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 379.48, ALogP 2.27, HBA 6, HBD 2, PSA 93.89, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: RUMXIFYYJHGJLC-XKQJLSEDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.44, ALogP 2.36, HBA 5, HBD 2, PSA 93.89, QED 0.84
Compound (SMILES): CC(NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)c1ccc2ccccc2c1
InChIKey: QZBJDJBZGPHHCG-CGDWMNPFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 354.49, ALogP 3.68, HBA 3, HBD 3, PSA 75.35, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)c1
InChIKey: QAZUHUAWNWCDKV-CVEARBPZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.41, ALogP 2.29, HBA 4, HBD 3, PSA 84.58, QED 0.75
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccco3)c12
InChIKey: OBXNIAYZGVGZNG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 374.4, ALogP 2.77, HBA 8, HBD 1, PSA 103.19, QED 0.58
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccsc3)c12
InChIKey: KWNPVSGFHCCIBC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 390.47, ALogP 3.23, HBA 8, HBD 1, PSA 90.05, QED 0.57
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: XXOUEMWOXQDRLM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 656.76, ALogP 6.37, HBA 9, HBD 2, PSA 149.6, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NCC)cc3c2=O)cc1
InChIKey: PZOCTZOKEHEJTD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 633.77, ALogP 5.81, HBA 8, HBD 3, PSA 148.49, QED 0.16
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@@H]1CN[C@@H](CO)C1
InChIKey: SKYAUASQUBDEOI-NEPJUHHUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.37, ALogP 1.28, HBA 7, HBD 4, PSA 109.22, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNC1
InChIKey: JXOIAMLUKJBNFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.35, ALogP 1.92, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CC1CCCCC1
InChIKey: CIULMMPWCGRWGX-LQNXFFKNSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 300.4, ALogP 0.71, HBA 5, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: GFWQFAPFMCBSHM-WBVHZDCISA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 347.48, ALogP 2.36, HBA 5, HBD 4, PSA 87.38, QED 0.55
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: TVRIVXCWYJPOJY-ILXRZTDVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.46, ALogP 0.91, HBA 5, HBD 4, PSA 95.58, QED 0.54
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NCC)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)Oc2occc2C)cc1
InChIKey: QLPIRZGDTSKSCA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 657.75, ALogP 5.97, HBA 9, HBD 3, PSA 161.63, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
InChIKey: MKOMZJIZGBFZFY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 647.8, ALogP 6.2, HBA 8, HBD 3, PSA 148.49, QED 0.15
Compound (SMILES): O=C(OCC1CCCCC1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: MWHCDXDJZRMOBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.43, ALogP 4.15, HBA 6, HBD 4, PSA 99.02, QED 0.45
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccnc3)c12
InChIKey: LDWPSLHTZWBZNQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 385.43, ALogP 2.57, HBA 8, HBD 1, PSA 102.94, QED 0.57
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Cl)c3)c12
InChIKey: QOCDJIRKMNRKJL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.89, ALogP 3.83, HBA 7, HBD 1, PSA 90.05, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: DDCRNOXQNBDLGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.46, ALogP 3.57, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3sccc3c2)sn1
InChIKey: MMRUDKCMAGXDNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonistic binding affinity measured against 5-hydroxytryptamine 2C receptor (human clone expressed in 293 cells) using [3H]mesulergine as radioligand
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.39, ALogP 4.31, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C1=C(CCN2CCOCC2)Cc2ccccc21)c1ccccn1
InChIKey: YMVKVHVILBKUBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 334.46, ALogP 3.92, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CCSC
InChIKey: JBCYFDUUKXUVHT-ZQTLJVIJSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 278.37, ALogP -0.5, HBA 6, HBD 3, PSA 101.65, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NZIWPHUUCYWGLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 >> 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.69, ALogP 8.05, HBA 6, HBD 4, PSA 99.02, QED 0.09
Compound (SMILES): Cc1ccc2c(nc(C)n2CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: PCOWNQCLFYEXLR-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human microsomal triglyceride transfer protein in HepG2 cells using apoB secretion assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 754.77, ALogP 10.41, HBA 4, HBD 2, PSA 76.02, QED 0.11
Compound (SMILES): CC(C1=C(CCN2CCCC2)Cc2ccccc21)c1ccccn1
InChIKey: RZZNAYPGBUQODF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.46, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIKey: NGBSCJVHPBUQQA-FMKPAKJESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.48, ALogP 0.78, HBA 5, HBD 3, PSA 129.8, QED 0.65
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: QKCNNDJLQYGYIQ-OLZOCXBDSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 1.1, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: XWTWDSIILPZMIL-NNHILTQISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokinin type A receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 811.94, ALogP 4.26, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MBBCVAKAJPKAKM-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human microsomal triglyceride transfer protein in HepG2 cells using apoB secretion assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: UIRITQOIXTYBEJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 732.86, ALogP 7.64, HBA 7, HBD 1, PSA 118.44, QED 0.15
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: JUMYLWKXTXAZGY-OLZOCXBDSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.88, ALogP 1.18, HBA 5, HBD 4, PSA 104.45, QED 0.55
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)N(C)Cc1cccc2ccccc12
InChIKey: YLJHUCMSOJZPGB-MSOLQXFVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.5, ALogP 2.63, HBA 4, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CCC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: ZOJNVHBDZGHINU-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 393.51, ALogP 2.66, HBA 6, HBD 2, PSA 93.89, QED 0.8
Compound (SMILES): O=C(OC/C=C/c1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: UVAWSHXHDMJZMQ-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.42, ALogP 4.29, HBA 6, HBD 4, PSA 99.02, QED 0.35
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SYEHXKSIRIGKDX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 651.79, ALogP 6.1, HBA 7, HBD 3, PSA 139.26, QED 0.16
Compound (SMILES): CC(COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)CC(C)(C)C
InChIKey: UFPMFCIXDPMJLT-FSJBWODESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 4.78, HBA 6, HBD 3, PSA 99.35, QED 0.38