lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIKey: RESUZWQXMGIFHK-NVXWUHKLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 27460 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.46, ALogP 4.87, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: QVEWUFRBKNHSKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.55, ALogP 3.72, HBA 5, HBD 1, PSA 53.5, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YXVAESPABVPFKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 398.94, ALogP 3.98, HBA 4, HBD 1, PSA 44.27, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: TVPSEBODOVXBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.94, ALogP 3.98, HBA 4, HBD 1, PSA 44.27, QED 0.61
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: TXFOUFDGVNFIGH-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 415.9, ALogP 3.98, HBA 3, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: PQZKWIKGTDZECV-LBNVMWSVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.05, ALogP 4.63, HBA 4, HBD 1, PSA 94.99, QED 0.43
Compound (SMILES): O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1
InChIKey: HLLHQZBJJLSOLV-RPLLCQBOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 544.07, ALogP 3.61, HBA 4, HBD 1, PSA 98.23, QED 0.52
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)nc1
InChIKey: WARCLTCHODDWFF-UETCURACSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 540.04, ALogP 4.03, HBA 5, HBD 1, PSA 107.88, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N(CCN3CCCC3=O)[C@]3(C(=O)O)C[C@H]3c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: BLPASUIOBFUIEN-SSHOSPICSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 547.68, ALogP 4.04, HBA 5, HBD 1, PSA 98.23, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: JPLRWJXULZRXCY-LFERIPGTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 490.64, ALogP 4.29, HBA 6, HBD 1, PSA 54.4, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: JJKLLEHFPKRJTB-HOMRVSDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.67, ALogP 4.68, HBA 6, HBD 1, PSA 54.4, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: JUXILMXYDLWECU-OBWKWBNQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 518.7, ALogP 5.07, HBA 6, HBD 1, PSA 54.4, QED 0.37
Compound (SMILES): O=C1c2[nH]cc(-c3ccc(Cl)cc3)c2-n2cccc21
InChIKey: HZLURVPKJDTSII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.7, ALogP 3.67, HBA 2, HBD 1, PSA 37.79, QED 0.56
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1OCc1ccccc1
InChIKey: RCPLEBSNCLLVCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 4.6, HBA 4, HBD 1, PSA 56.25, QED 0.49
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1O
InChIKey: ZGMPTJKNNNXAHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 280.28, ALogP 2.73, HBA 4, HBD 2, PSA 67.25, QED 0.59
Compound (SMILES): O=C1C2=C(C(=O)c3cc4c(cc31)CCCC4)S(=O)(=O)CCN2
InChIKey: IJQZTQOKRUWBKM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 317.37, ALogP 1.17, HBA 5, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C1C2=C(C(=O)c3ccccc31)S(=O)(=O)CCN2
InChIKey: SSICNPWKJXVPBL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 263.27, ALogP 0.3, HBA 5, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): O=C1C2=C(C(=O)c3c(O)cccc31)S(=O)(=O)CCN2
InChIKey: NNNSREJQYFFZDA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 279.27, ALogP 0, HBA 6, HBD 2, PSA 100.54, QED 0.69
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
InChIKey: JVXJTJQMTBZMJY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.6, ALogP 5.05, HBA 7, HBD 4, PSA 121.19, QED 0.26
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
InChIKey: QTBXDXGNGINERX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 515.59, ALogP 5.19, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC(C)C)c2)C1
InChIKey: LLJQAOJWAQJFPC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 543.65, ALogP 5.97, HBA 7, HBD 4, PSA 121.19, QED 0.19
Compound (SMILES): CC(=O)Oc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: WBVHPBGXVKXGIE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 328.41, ALogP 3.7, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(Nc1cccc(OC(=O)c2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BPJSDXOTGZIGCZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 390.48, ALogP 5, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LSUKIAOSPWXFFP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 328.41, ALogP 3.7, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: UKXUGFZFPSWEPY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.48, ALogP 5, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFAVZYVAYDNLNT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.41, ALogP 3.56, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: FHPLESDMRPVJTF-TUIQHYKLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 430.49, ALogP 4.89, HBA 5, HBD 2, PSA 90.2, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1O
InChIKey: IZCLPTPCMSVZFO-WBYAUDGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 460.51, ALogP 4.9, HBA 6, HBD 2, PSA 99.43, QED 0.51
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1O
InChIKey: VCDVPZVCJBRQTM-WBYAUDGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 460.51, ALogP 4.9, HBA 6, HBD 2, PSA 99.43, QED 0.51
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)c(C(=O)O)c3)S/C2=N\c2ccccc2)cc1
InChIKey: RDPNDMUXZIIIDF-VRQKRQCLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 474.49, ALogP 4.59, HBA 6, HBD 3, PSA 127.5, QED 0.45
Compound (SMILES): CCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O
InChIKey: ODUKHCYCXKLGBB-JKSUJKDBSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 88640 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.39, ALogP 4.14, HBA 3, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): CCCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O
InChIKey: SQESBZKRQFLQIY-DLBZAZTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 29780 nM (pChEMBL 4.53000020980835)
Descriptors: MW 318.41, ALogP 4.53, HBA 3, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): CCCCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O
InChIKey: OPPZUSGXDILZOQ-ZWKOTPCHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 24150 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.44, ALogP 4.92, HBA 3, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CCCCCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O
InChIKey: OQSBKJDEQGTFDX-RBUKOAKNSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 19470 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.47, ALogP 5.31, HBA 3, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N(CCN3CCCC3=O)[C@]3(C(=O)O)C[C@H]3c3ccccc3)cc2)cc1
InChIKey: NDQXMENKCZYNJS-BHBYDHKZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 561.66, ALogP 3.94, HBA 5, HBD 2, PSA 124.09, QED 0.39
Compound (SMILES): O=C1CCC(=O)N1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ULPTZGQSFJCQJX-RBJSKKJNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 553.04, ALogP 4.16, HBA 5, HBD 1, PSA 112.06, QED 0.4
Compound (SMILES): Cl.O=C(O)[C@@]1(N(CCc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: RESRQZBFBIXEHL-RGJHRIFYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 533.05, ALogP 5.65, HBA 4, HBD 1, PSA 87.57, QED 0.3
Compound (SMILES): Cl.O=C(O)[C@@]1(N(CCn2ccnc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: NWJCNLMEHUCLHJ-JDAAGFJYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 522.03, ALogP 4.91, HBA 5, HBD 1, PSA 92.5, QED 0.34
Compound (SMILES): Cl.O=C(O)[C@@]1(N(CCn2cncn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: WJTNXSBMLAERML-ZFGDHOEWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 523.01, ALogP 4.3, HBA 6, HBD 1, PSA 105.39, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: ZDCKQLSERMUBOK-JIBXKPLWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 6.52 nM (pChEMBL 8.1899995803833)
Descriptors: MW 532.73, ALogP 5.46, HBA 6, HBD 1, PSA 54.4, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: YFVQNYPJIZQYSQ-VBQVRTRESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 546.75, ALogP 5.85, HBA 6, HBD 1, PSA 54.4, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: SCMBUYRUMCHTRX-DGKNVMSKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 574.81, ALogP 6.63, HBA 6, HBD 1, PSA 54.4, QED 0.21
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: WJSNUVNOLBWTPN-ZPEQAWDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 588.83, ALogP 7.02, HBA 6, HBD 1, PSA 54.4, QED 0.19
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: ISTCHKBYCGKMOM-INIOENKZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 602.86, ALogP 7.41, HBA 6, HBD 1, PSA 54.4, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: VEXKGRHPHLYFKT-XKYKLPQVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 630.91, ALogP 8.19, HBA 6, HBD 1, PSA 54.4, QED 0.14
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCN2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)cc1
InChIKey: GOISZTQNZMENLA-HOMRVSDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 506.69, ALogP 4.92, HBA 6, HBD 1, PSA 54.4, QED 0.34
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCN2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)cc1
InChIKey: PIIFMZVWKZCBRC-JIBXKPLWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 534.74, ALogP 5.7, HBA 6, HBD 1, PSA 54.4, QED 0.26
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1OCc1ccccc1
InChIKey: OSLXXSSAXUAMTK-DAFNUICNSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.42, ALogP 4.6, HBA 5, HBD 2, PSA 71.77, QED 0.34
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1O
InChIKey: DSYROYJRNWANCK-JXAWBTAJSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 295.3, ALogP 2.73, HBA 5, HBD 3, PSA 82.77, QED 0.39
Compound (SMILES): O=C1C=C(NCCO)C(=O)c2ccccc21
InChIKey: HDOTXWTUYIFUQH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.22, ALogP 0.53, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC1=C(NCCO)C(=O)c2ccccc2C1=O
InChIKey: IKXJMZTUOAVWRA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 0.92, HBA 4, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CCCN1CCCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
InChIKey: LZOWLPPKVLNYEG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: UKKOZAHWQFYYRW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): CCCN1CCN(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: WDQRIUWJCINPFK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: AVRGLJNYANHKDY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 328.41, ALogP 3.56, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: IPTYXUOUPSNRTP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 314.39, ALogP 3.48, HBA 2, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: KBCDTFQYSZRNRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.39, ALogP 3.48, HBA 2, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JVVHYRNBCCAVGI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.49, ALogP 3.25, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC(N3CCOCC3)CC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XZKKDMMDZYIMIO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.63, ALogP 3.71, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCc3ccccc3C2=O)CC1
InChIKey: IQUDVNRUWJNIMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.5, ALogP 2.91, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(CCCN3CCc4ccccc4C3=O)CC2)cc1
InChIKey: DCVQVRPQZMOKQX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 2.91, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C1c2ccccc2CCN1CCCN1CCN(c2ccccn2)CC1
InChIKey: ICNBRZLPNIRJTH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.47, ALogP 2.29, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): O=C1c2ccccc2CCN1CCCN1CCN(c2ncccn2)CC1
InChIKey: FODISKJARWLXOS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 351.45, ALogP 1.69, HBA 5, HBD 0, PSA 52.57, QED 0.82
Compound (SMILES): Cl.O=C(O)[C@@]1(N(CCn2cnnc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: GTYZNHSQUXSBAL-ZFGDHOEWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 523.01, ALogP 4.3, HBA 6, HBD 1, PSA 105.39, QED 0.35
Compound (SMILES): O=C(O)[C@@]1(N(CCn2nccn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: GIUFLNTYJSMKKF-AZGAKELHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 523.01, ALogP 4.3, HBA 6, HBD 1, PSA 105.39, QED 0.35
Compound (SMILES): O=C(O)[C@@]1(N(CCn2ccnn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: FMUGBMPWXMZGFW-AZGAKELHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 523.01, ALogP 4.3, HBA 6, HBD 1, PSA 105.39, QED 0.35
Compound (SMILES): O=C(O)[C@@]1(N(CCn2cnnn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: NGXZKHUADRVMLP-UKILVPOCSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 524, ALogP 3.7, HBA 7, HBD 1, PSA 118.28, QED 0.36
Compound (SMILES): COC(=O)c1cn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cn1.Cl
InChIKey: YSFBYGRKGZCJCU-UUYKXHNNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 580.06, ALogP 4.69, HBA 7, HBD 1, PSA 118.8, QED 0.27
Compound (SMILES): COC(=O)c1cncn1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.Cl
InChIKey: KXTRPSIBWPMZSP-UUYKXHNNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 580.06, ALogP 4.69, HBA 7, HBD 1, PSA 118.8, QED 0.27
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CC/C1=C\c1ccc(F)cc1
InChIKey: CKZMWJORQGFJMR-JOBJLJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat testis microsomes using [3H]-11-DHC as substrate assessed as formation of CORT after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 21987 nM (pChEMBL 4.659999847412109)
Descriptors: MW 296.32, ALogP 4.79, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CC/C1=C\c1ccccc1Br
InChIKey: VRZWMEJYNBXWDD-JOBJLJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as substrate assessed as formation of cortisol after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 6109 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1ccc(CN3CCOCC3)cc1)C2
InChIKey: IVYWWOIAJZYOGG-HOMRVSDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 520.67, ALogP 3.91, HBA 7, HBD 1, PSA 63.63, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc(CN3CCOCC3)cc1)C2
InChIKey: HUMBRQNYRZFXHY-JIBXKPLWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 548.72, ALogP 4.69, HBA 7, HBD 1, PSA 63.63, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1cccc(C(C)N3CCOCC3)c1)C2
InChIKey: RILODUKPHSUGEW-XUDUDKMLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 534.7, ALogP 4.47, HBA 7, HBD 1, PSA 63.63, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1cccc(C(C)N3CCOCC3)c1)C2
InChIKey: KDWOPADIGXTVPB-MQTIBFBASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 562.75, ALogP 5.25, HBA 7, HBD 1, PSA 63.63, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1ccc(C(=O)N3CCCC3)cc1)C2
InChIKey: APUBMOASBJGFEG-OIZHIJAMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 518.65, ALogP 4.32, HBA 6, HBD 1, PSA 71.47, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc(C(=O)N3CCCC3)cc1)C2
InChIKey: UAAORIFEGXMVTB-RCGYSOAGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 546.71, ALogP 5.1, HBA 6, HBD 1, PSA 71.47, QED 0.33
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: NYTATKPYSHURLX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.42, ALogP 2.58, HBA 5, HBD 3, PSA 75.74, QED 0.49
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]ccc12
InChIKey: NYTATKPYSHURLX-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.42, ALogP 2.58, HBA 5, HBD 3, PSA 75.74, QED 0.49
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]ccc12
InChIKey: NYTATKPYSHURLX-OAHLLOKOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation method
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 356.42, ALogP 2.58, HBA 5, HBD 3, PSA 75.74, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2n1
InChIKey: ZUAFVNZJLXRJRZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.5, ALogP 3.53, HBA 8, HBD 4, PSA 130.42, QED 0.32
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: PSRHWNITWXEJJW-NTEUORMPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118) (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 281.31, ALogP 3.2, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: SPKPTNYZXOLVRR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.54, ALogP 3.16, HBA 3, HBD 2, PSA 64.68, QED 0.82
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: QDEKKGRIPYLLDK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.41, ALogP 3.4, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: DISALTIQNVOUAR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 342.44, ALogP 3.49, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XHKMRJQBQASRKS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.44, ALogP 3.79, HBA 2, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): COC(=O)CCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RSQBGVYOAAHTMO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 356.47, ALogP 3.88, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C1c2ccccc2CCN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LHDDOZPHQWBNGP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 417.48, ALogP 3.92, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: USBLCVIHRKORFG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 418.37, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCc3ccccc3C2=O)CC1
InChIKey: BKLNFYXUBNZNOT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(CCCN3CCCc4ccccc4C3=O)CC2)cc1
InChIKey: PIGKDOALHKDJJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): O=C1c2ccccc2CCCN1CCCN1CCN(c2ccccn2)CC1
InChIKey: MWUMXOQHNPRQCI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 364.49, ALogP 2.68, HBA 4, HBD 0, PSA 39.68, QED 0.82
Compound (SMILES): COc1cccc(/C=C/C(=O)/C=C/c2cccc(OC)c2OC)c1OC
InChIKey: LSNRKPCFLXRJGN-PHEQNACWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1OC
InChIKey: RCZMPCUUTSDNAJ-PHEQNACWSA-N
Target: Transcription factor EB (SINGLE PROTEIN), Homo sapiens
UniProt: P19484
Assay: Binding affinity to full length N-terminal his6-tagged human TFEB expressed in Escherichia coli by isothermal titration calorimetry analysis
Measurement: EC50 = 2167 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.35, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOC1CCN(Cc3ccccc3)CC1)C2
InChIKey: KKXVHHRAFBLUGV-OBWKWBNQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 518.7, ALogP 4.68, HBA 6, HBD 1, PSA 54.4, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOC1CCN(Cc3ccccc3)CC1)C2
InChIKey: KYZJTZUUIKLVTK-VBQVRTRESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate by Ellmans method
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 546.75, ALogP 5.46, HBA 6, HBD 1, PSA 54.4, QED 0.3
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIKey: ZQBODECACMFOKS-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 3775 nM (pChEMBL 5.420000076293945)
Descriptors: MW 446.98, ALogP 2.29, HBA 5, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCN2CCN(c3cccc(Cl)c3)CC2)C1=O)c1ccccc1
InChIKey: AQUXMLXSEGAQLH-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 10020 nM (pChEMBL 5)
Descriptors: MW 440.93, ALogP 2.02, HBA 5, HBD 1, PSA 72.96, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(NC(C)=O)C2=O)CC1
InChIKey: FQOYQKRUODGFJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 7586 nM (pChEMBL 5.119999885559082)
Descriptors: MW 374.44, ALogP 0.08, HBA 6, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: FLGMVEBUAIPRHI-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 442.56, ALogP 1.64, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1N(C)c1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: XJGFQDYSGOPSNP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.62, ALogP 4.25, HBA 8, HBD 3, PSA 115.64, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2ccn(C)c2n1
InChIKey: OUWROBCRBMNFHE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.62, ALogP 4.23, HBA 9, HBD 3, PSA 113.57, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)c(OC)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: KXYLUJKFWHBNMG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 548.62, ALogP 4.23, HBA 9, HBD 4, PSA 133.66, QED 0.24
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCn1cc(-c2ccccn2)nn1
InChIKey: DIABRVJCBIGXDD-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Entamoeba histolytica
UniProt: C4LW95
Assay: Inhibition of Entamoeba histolytica thioredoxin reductase
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 299.29, ALogP 1.45, HBA 8, HBD 0, PSA 104.56, QED 0.52
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JKPRRFNMKNGICO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.47, ALogP 4.18, HBA 2, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): COC(=O)CCCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: TWYIJMDXQNBICM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 370.49, ALogP 4.27, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CQZCFMIYNZWSGX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 330.38, ALogP 3.18, HBA 3, HBD 4, PSA 98.66, QED 0.64
Compound (SMILES): COC(=O)c1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O
InChIKey: IFYMPERBEYFNBG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.41, ALogP 3.27, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(O)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ASFASVVWLJGJEV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 330.38, ALogP 3.18, HBA 3, HBD 4, PSA 98.66, QED 0.68
Compound (SMILES): O=C1c2ccccc2CCCN1CCCN1CCN(c2ncccn2)CC1
InChIKey: LCBAQBQSRJBWCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 365.48, ALogP 2.08, HBA 5, HBD 0, PSA 52.57, QED 0.81
Compound (SMILES): O=C1c2ccccc2CCCN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QLHZFCCQMNROCJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 431.5, ALogP 4.31, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): O=C1c2ccccc2CCCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: LVXZELAZCGYHRC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.4, ALogP 4.59, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(CCCN3CCCCc4ccccc4C3=O)CC2)cc1
InChIKey: SGPQBAMKWVQVFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ccccc3C2=O)CC1
InChIKey: UIFXLMHCLOJOQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1ccc(F)cc1
InChIKey: STPNBQOTKFPYEG-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat testis microsomes using [3H]-11-DHC as substrate assessed as formation of CORT after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 13502 nM (pChEMBL 4.869999885559082)
Descriptors: MW 310.34, ALogP 5.18, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): Nc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O
InChIKey: JPRSNAKTVNEWER-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.22, ALogP 2.14, HBA 5, HBD 4, PSA 104.45, QED 0.28
Compound (SMILES): Cc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: RFRCESCNSJACIA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 434.23, ALogP 2.71, HBA 4, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccccc2)c(O)c1
InChIKey: GDYNHXAJBNGWJJ-MOSHPQCFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.3, ALogP 4.06, HBA 4, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccco2)c(O)c1
InChIKey: LSLNBGJNQZNLSY-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 486.26, ALogP 3.66, HBA 5, HBD 3, PSA 91.57, QED 0.3
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1
InChIKey: CUISPPCDYZFGCY-ZDLGFXPLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.26, ALogP 3.66, HBA 5, HBD 3, PSA 91.57, QED 0.3
Compound (SMILES): O=C(Cc1ccccn1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RLDFIJKVRGNHNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.31, ALogP 2.46, HBA 4, HBD 0, PSA 70.58, QED 0.77