lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 in human whole blood assessed as reduction in IL-6-induced STAT3 phosphorylation in monocytes preincubated for 1 hr followed by IL-6 stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFN-alpha-induced STAT1 phosphorylation in monocytes preincubated for 1 hr followed by IFN-alpha stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 in human whole blood assessed as reduction in IFN-gamma-induced STAT1 phosphorylation in monocytes preincubated for 1 hr followed by IFN-gamma stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-15-induced STAT5 phosphorylation in CD8+ T cells preincubated for 1 hr followed by IL-2 stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-21-induced STAT3 phosphorylation in CD3+ T cells preincubated for 1 hr followed by IL-2 stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFN-alpha-induced STAT1 phosphorylation in CD4+ T cells preincubated with compound for 30 mins followed by IFN-alpha addition and measured after 20 mins by flow cytometry analysis
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFN-alpha-induced STAT1 phosphorylation in CD4+ T cells preincubated with compound for 30 mins followed by IFN-alpha addition and measured after 20 mins by flow cytometry analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD14 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD3 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WRXCRVWEQSXNRB-OMRVPHBLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 654.85, ALogP 4.81, HBA 7, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KVWCNGKGFOHNMO-NHMNHLDDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.77, ALogP 3.79, HBA 7, HBD 4, PSA 146.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-SKKKGAJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JSRKDJOWXFCPQS-YFRBGRBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 688.87, ALogP 5.01, HBA 7, HBD 4, PSA 146.3, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: OTPSFRILSIVLPQ-UUSJWDGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 598.74, ALogP 3.4, HBA 7, HBD 4, PSA 146.3, QED 0.26
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: ZPHNHEZOFXLJAA-CXDXLJMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 626.8, ALogP 4.03, HBA 7, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QZZXHXUCIUGVSR-XEXPGFJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 674.84, ALogP 4.62, HBA 7, HBD 4, PSA 146.3, QED 0.17
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: WNXCQTNKLOEILK-VEYUFSJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 592.78, ALogP 3.63, HBA 7, HBD 4, PSA 146.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(CC(C)C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: PFIYLBKREQQNAW-FPCALVHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 606.81, ALogP 3.88, HBA 7, HBD 4, PSA 146.3, QED 0.22
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WRTIXIJPXNNIMM-DKEMSDPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 711.9, ALogP 3.93, HBA 8, HBD 5, PSA 175.4, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: HMEXKVHGQGUAHM-SLXQPGMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 739.96, ALogP 4.56, HBA 8, HBD 5, PSA 175.4, QED 0.14
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WRXCRVWEQSXNRB-OMRVPHBLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 654.85, ALogP 4.81, HBA 7, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KVWCNGKGFOHNMO-NHMNHLDDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.77, ALogP 3.79, HBA 7, HBD 4, PSA 146.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-SKKKGAJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JSRKDJOWXFCPQS-YFRBGRBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 688.87, ALogP 5.01, HBA 7, HBD 4, PSA 146.3, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: OTPSFRILSIVLPQ-UUSJWDGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 598.74, ALogP 3.4, HBA 7, HBD 4, PSA 146.3, QED 0.26
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: ZPHNHEZOFXLJAA-CXDXLJMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 626.8, ALogP 4.03, HBA 7, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QZZXHXUCIUGVSR-XEXPGFJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 674.84, ALogP 4.62, HBA 7, HBD 4, PSA 146.3, QED 0.17
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: WNXCQTNKLOEILK-VEYUFSJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 592.78, ALogP 3.63, HBA 7, HBD 4, PSA 146.3, QED 0.24
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(CC(C)C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: PFIYLBKREQQNAW-FPCALVHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 606.81, ALogP 3.88, HBA 7, HBD 4, PSA 146.3, QED 0.22
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIKey: WRTIXIJPXNNIMM-DKEMSDPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 711.9, ALogP 3.93, HBA 8, HBD 5, PSA 175.4, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: HMEXKVHGQGUAHM-SLXQPGMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 739.96, ALogP 4.56, HBA 8, HBD 5, PSA 175.4, QED 0.14
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
InChIKey: XEXRSNKGQVJRPG-DKNGMFFESA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 692.67, ALogP 0.73, HBA 14, HBD 8, PSA 241.41, QED 0.09
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
InChIKey: ZONUJWGGPOQYBT-WIOUYFHVSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1223.34
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]cnc2c1Br
InChIKey: LOEIRDBRYBHAJB-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.72, ALogP 4.61, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Na+/K+ ATPase alpha-3/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06687
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha3/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]cnc2c1Br
InChIKey: LOEIRDBRYBHAJB-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.72, ALogP 4.61, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Bos taurus
UniProt: P67868
Assay: Inhibition of calf thymus CK2 using casein as substrate in presence of [gamma-32P]-ATP or [gamma-32P]-GTP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Na+/K+ ATPase alpha-2/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06686
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha2/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Target: Na+/K+ ATPase alpha-1/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06685
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha1/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: BJRPPNOJYFZSLY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HIF-1alpha/p300 PPI (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 435.52, ALogP 4.66, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Displacement of kinase tracer 236 from CDK7/Cyclin H/MAT1 (unknown origin) assessed as dissociation constant incubated for 1 hr by LanthScreen Eu kinase binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Displacement of kinase tracer 236 from CDK9/Cyclin T1 (unknown origin) assessed as dissociation constant incubated for 1 hr by LanthScreen Eu kinase binding assay
Measurement: Kd = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 after 10 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Displacement of kinase tracer 236 from CDK7/Cyclin H/MAT1 (unknown origin) assessed as dissociation constant incubated for 1 hr by LanthScreen Eu kinase binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): Cc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIKey: XXZDPVOWJBCNQC-FMQUCBEESA-N
Target: Sentrin-specific protease 1/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0U3
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 421.46, ALogP 3.64, HBA 7, HBD 3, PSA 159.48, QED 0.33
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-RWDRXURGSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1620.69
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: JPKSISIJPSXDLA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.64, ALogP 4.89, HBA 5, HBD 1, PSA 44.39, QED 0.36
Compound (SMILES): Cc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIKey: XXZDPVOWJBCNQC-FMQUCBEESA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HC62
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 421.46, ALogP 3.64, HBA 7, HBD 3, PSA 159.48, QED 0.33
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
InChIKey: UVNBMNWTGOQKQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR by ELISA
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): Cc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIKey: XXZDPVOWJBCNQC-FMQUCBEESA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HC62
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 28060 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.46, ALogP 3.64, HBA 7, HBD 3, PSA 159.48, QED 0.33
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQNARVKYKGBJES-YNHSGCSHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 549.53, ALogP 5.87, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: OURYZIAAXSSBIO-VJGNERBWSA-N
Target: Integrin alpha-V/Integrin beta-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P43406
Assay: Inhibition of vitronectin binding to mouse integrin alphaVbeta5 incubated for 1 hr by competitive ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 653.76, ALogP 2.76, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: OURYZIAAXSSBIO-VJGNERBWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUM0
Assay: Inhibition of fibrinogen binding to mouse integrin AlphaIIbbeta3 incubated for 1 hr by competitive ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 653.76, ALogP 2.76, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: P43406
Assay: Inhibition of vitronectin binding to mouse integrin alphaVbeta3 incubated for 1 hr by competitive ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-V/Integrin beta-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P43406
Assay: Inhibition of vitronectin binding to mouse integrin alphaVbeta5 incubated for 1 hr by competitive ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUM0
Assay: Inhibition of fibrinogen binding to mouse integrin AlphaIIbbeta3 incubated for 1 hr by competitive ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5p25
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFR by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): CN1CCCC1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN1CCC[C@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): C[N+]1(C)CCCC1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-XFULWGLBSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): C[N+](C)(C)CCC#Cc1ccc2ncccc2c1.[I-]
InChIKey: HXDDAMXDZVDGCN-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 239.34, ALogP 2.68, HBA 1, HBD 0, PSA 12.89, QED 0.58
Compound (SMILES): Nn1c(S)nnc1Cc1csc(NC(=O)CCl)n1
InChIKey: ZLIAMJQWKIUHTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.79, ALogP 0.51, HBA 8, HBD 3, PSA 98.72, QED 0.43
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2N)cs1
InChIKey: NGLJEWVPKWMIAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 270.34, ALogP 0.29, HBA 8, HBD 3, PSA 98.72, QED 0.55
Compound (SMILES): Nn1c(S)nnc1Cc1csc(NC(=O)c2ccccc2)n1
InChIKey: DLIQZVFUDBYCQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.41, ALogP 1.58, HBA 8, HBD 3, PSA 98.72, QED 0.5
Compound (SMILES): Nn1c(S)nnc1Cc1csc(NCCC(=O)O)n1
InChIKey: OCDOLYOYOWZOEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.37, ALogP 0.21, HBA 9, HBD 4, PSA 118.95, QED 0.44
Compound (SMILES): O=C(CCl)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccccc2)cs1
InChIKey: DDQWMUPDCRTRHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.9, ALogP 2.18, HBA 8, HBD 3, PSA 101.8, QED 0.43
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccccc2)cs1
InChIKey: QABMZNIZCUUCAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.45, ALogP 1.96, HBA 8, HBD 3, PSA 101.8, QED 0.59
Compound (SMILES): O=C(Nc1nc(Cc2nnc(S)n2NC(=O)c2ccccc2)cs1)c1ccccc1
InChIKey: AWGZLVOZDDBKNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.52, ALogP 3.25, HBA 8, HBD 3, PSA 101.8, QED 0.4
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(S)n2NC(=O)c2ccccc2)cs1
InChIKey: YGGKROFTECYMOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.48, ALogP 1.88, HBA 9, HBD 4, PSA 122.03, QED 0.42
Compound (SMILES): O=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: DFVPKENAGIANKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 829.8, ALogP 4.93, HBA 16, HBD 4, PSA 203.6, QED 0.06
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: BUVYKPYRCDJPQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 760.91, ALogP 4.49, HBA 16, HBD 4, PSA 203.6, QED 0.09
Compound (SMILES): O=C(Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)c5ccccc5)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1)c1ccccc1
InChIKey: MWLCAVCUTIYDIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 885.06, ALogP 7.08, HBA 16, HBD 4, PSA 203.6, QED 0.06
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: XBLLSJVXKUOZNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.93, ALogP 2.5, HBA 9, HBD 2, PSA 125.59, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccccc2)cs1
InChIKey: WDIWPOWDVBIWKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.49, ALogP 2.28, HBA 9, HBD 2, PSA 125.59, QED 0.57
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: QCPPFYUIILHREE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.56, ALogP 3.58, HBA 9, HBD 2, PSA 125.59, QED 0.37
Compound (SMILES): N#CCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: FDDOKWKRYTUZJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 443.51, ALogP 2.21, HBA 10, HBD 3, PSA 145.82, QED 0.4
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: YZWNTTPGTNYHNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 480.96, ALogP 2.15, HBA 10, HBD 2, PSA 128.1, QED 0.27
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1
InChIKey: WTXITEQXXBKUKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.51, ALogP 1.93, HBA 10, HBD 2, PSA 128.1, QED 0.4
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: OQUITAZKWLLMFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 508.59, ALogP 3.23, HBA 10, HBD 2, PSA 128.1, QED 0.26
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: NEIJRIAWODLSCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.54, ALogP 1.86, HBA 11, HBD 3, PSA 148.33, QED 0.28
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: DTDADKQWIZRVSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 480.96, ALogP 0.97, HBA 10, HBD 4, PSA 156.92, QED 0.12
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccccc2)cs1
InChIKey: JMDKLPDVAQXYMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 446.52, ALogP 0.75, HBA 10, HBD 4, PSA 156.92, QED 0.17
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: VVKDWFZZNZXPQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 508.59, ALogP 2.04, HBA 10, HBD 4, PSA 156.92, QED 0.12
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: HZGBRSQWJMBAES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.54, ALogP 0.68, HBA 11, HBD 5, PSA 177.15, QED 0.11
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIKey: UMDRMHHUBLRBRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 523, ALogP 1.15, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccccc1
InChIKey: AXWXMUIURGSJKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 488.56, ALogP 0.93, HBA 10, HBD 4, PSA 160, QED 0.27
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1
InChIKey: OILWAOBAXWZBEF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 550.63, ALogP 2.22, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIKey: XNGZBKDVNBKPPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 518.58, ALogP 0.86, HBA 11, HBD 5, PSA 180.23, QED 0.18
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1)NNC(=O)c1ccccc1
InChIKey: MTNXGQDKMNFXJN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 585.07, ALogP 2.44, HBA 10, HBD 4, PSA 160, QED 0.13
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIKey: LXFHUMQORRAHPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 550.63, ALogP 2.22, HBA 10, HBD 4, PSA 160, QED 0.18