lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[N@@+]12CC[C@]34c5ccccc5N5/C=C6\C7N(/C=C(\C53)[C@@H](C[C@@H]41)/C(=C/CO)C2)c1ccccc1[C@@]71CC[N@@+]2(CC=C)C/C(=C/CO)[C@@H]6C[C@@H]12.[Cl-].[Cl-]
InChIKey: CPYGBGOXCJJJGC-HJMNVVAYSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32
Compound (SMILES): C[N+]1(CCC(=O)c2ccco2)C[C@H]2CC[C@H](CC2)C1
InChIKey: XHNQBPQYDLJHKL-VMZNBEPHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 262.37, ALogP 3.12, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: KAVIURCQYOJSCT-APWUFGDNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 548.73, ALogP 2.68, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: XHAGYXYLFCHAMX-DKJSDLLJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 611.87, ALogP 3.9, HBA 6, HBD 5, PSA 154.73, QED 0.17
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: GQYQVRLKCQSBAG-GDKKAJJHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 613.84, ALogP 2.63, HBA 7, HBD 6, PSA 174.96, QED 0.15
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: JTZSUTRATHTTMW-DWFKVPPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 597.84, ALogP 2.26, HBA 6, HBD 6, PSA 165.73, QED 0.13
Compound (SMILES): C[S+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@H](ON)C1.O=S(=O)(O)O.O=S(=O)([O-])O
InChIKey: UYUXTPGWYIOERL-BMTQDOPTSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: compound was evaluated for the inhibitor constant against Escherichia coli S-adenosyl-L-methionine decarboxylase
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 395.47, ALogP -1.14, HBA 10, HBD 4, PSA 154.56, QED 0.28
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: KAVIURCQYOJSCT-IVIIFCHOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 548.73, ALogP 2.68, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-BLRYILKCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: VBROOHAYFVCWQQ-PTJPLTMYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 595.87, ALogP 3.54, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: VBROOHAYFVCWQQ-ROFHDDJXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 595.87, ALogP 3.54, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-XARGGIHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: WCNDFBSZABDLKV-AAXIEHDTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 546.75, ALogP 3.96, HBA 5, HBD 4, PSA 125.63, QED 0.28
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: YDGPAIMBSACIBH-SMQJSEMVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 645.89, ALogP 4.1, HBA 6, HBD 5, PSA 154.73, QED 0.17
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: XHAGYXYLFCHAMX-SNQOQQGOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 611.87, ALogP 3.9, HBA 6, HBD 5, PSA 154.73, QED 0.17
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: DTDQTTSGSTUIBM-PBTRMENHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 647.86, ALogP 2.82, HBA 7, HBD 6, PSA 174.96, QED 0.15
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: DTDQTTSGSTUIBM-LMKNWFJESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 647.86, ALogP 2.82, HBA 7, HBD 6, PSA 174.96, QED 0.15
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: DSUDGIUWJOYCMK-KHFJMKLBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 631.86, ALogP 2.46, HBA 6, HBD 6, PSA 165.73, QED 0.14
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: DSUDGIUWJOYCMK-PWPQHRGPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 631.86, ALogP 2.46, HBA 6, HBD 6, PSA 165.73, QED 0.14
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: COWSGJQEDUJBDF-GOUQPXDXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 595.83, ALogP 2.47, HBA 6, HBD 5, PSA 162.57, QED 0.14
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C
InChIKey: YPOJNUPLWCADQV-XWUOBKMESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: JNINEXBQGLJCOP-FTVGXNHISA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 590.76, ALogP 1.86, HBA 7, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: PUVUKKVXAWYCGE-XHVFSLISSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 556.75, ALogP 1.66, HBA 7, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): COC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: IXBBSGVZUPOAKN-BOSXTWCSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 443.59, ALogP 1.13, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MOECONVWXHYAIH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 534.43, ALogP 4.1, HBA 6, HBD 3, PSA 129.62, QED 0.42
Compound (SMILES): CCNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PJKNMHDTBXESRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 548.45, ALogP 4.49, HBA 6, HBD 3, PSA 129.62, QED 0.38
Compound (SMILES): CC(C)NCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YQLKDVGVUIYRDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.48, ALogP 4.87, HBA 6, HBD 3, PSA 129.62, QED 0.36
Compound (SMILES): CN(C)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZNTQTNWJBVNPNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 548.45, ALogP 4.44, HBA 6, HBD 2, PSA 120.83, QED 0.45
Compound (SMILES): CCN(CC)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: SKAKPCOPWDGXEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.51, ALogP 5.22, HBA 6, HBD 2, PSA 120.83, QED 0.36
Compound (SMILES): CS(=O)(=NC(=O)CN1CCCC1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LUNONISXCVTTAB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 574.49, ALogP 4.97, HBA 6, HBD 2, PSA 120.83, QED 0.41
Compound (SMILES): CNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: AYOVSIDOINWGJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 564.45, ALogP 4.1, HBA 7, HBD 3, PSA 138.85, QED 0.37
Compound (SMILES): CCNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YRZQFYCURYCKJN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 578.48, ALogP 4.49, HBA 7, HBD 3, PSA 138.85, QED 0.34
Compound (SMILES): CCN(CC)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ASVOGFIEKFGWOJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 606.53, ALogP 5.23, HBA 7, HBD 2, PSA 130.06, QED 0.32
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(S(C)(=O)=NC(=O)CN2CCCC2)cc1
InChIKey: NUYDGSVILSJRHF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 604.52, ALogP 4.98, HBA 7, HBD 2, PSA 130.06, QED 0.37
Compound (SMILES): CN(C)CCN=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: DTCGZUWLPYRQCM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S-2765 as substrate after 45 mins
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 534.47, ALogP 4.91, HBA 6, HBD 2, PSA 103.76, QED 0.43
Compound (SMILES): C[S+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1C=CC(ON)C1.O=S(=O)(O)O.O=S(=O)([O-])O
InChIKey: UYUXTPGWYIOERL-JYBZRTQGSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Compound was evaluated for the inhibitor constant against Escherichia coli S-adenosyl-L-methionine decarboxylase
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.47, ALogP -1.14, HBA 10, HBD 4, PSA 154.56, QED 0.28
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O
InChIKey: BKMFDOGRJDKZHH-MWZJDIDNSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.47
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(CN3CCCC3)s2)n2cncc12.Cl
InChIKey: VHODWRUYCQKVLT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.56, ALogP 5.41, HBA 6, HBD 1, PSA 45.46, QED 0.48
Compound (SMILES): Br.C[S+](CCCC(N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
InChIKey: COVWVJZPVABROS-GCZTUGAKSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Compound was evaluated for its inhibitory activity against AdoMet-DC from Escherichia coli
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.48, ALogP -1.09, HBA 10, HBD 4, PSA 169.12, QED 0.43
Compound (SMILES): C[S+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(CCN)CCCN.I.I.[I-]
InChIKey: KSIIPFKRZCIPIW-ZCTFDAHUSA-M
Target: Spermidine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P19623
Assay: Inhibition of compound against spermidine synthase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 412.54, ALogP -1.27, HBA 10, HBD 5, PSA 171.35, QED 0.31
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(CN3CCN(C)CC3)s2)n2cncc12.Cl
InChIKey: GVAXHHUMWYNJBJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc by coupled spectrophotometric enzyme assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.6, ALogP 4.57, HBA 7, HBD 1, PSA 48.7, QED 0.5
Compound (SMILES): Br.C[S+](CCC(N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
InChIKey: UEPLGALAGBBUJC-BNMDHNLTSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Compound was evaluated for its inhibitory activity against AdoMet-DC from Escherichia coli
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.45, ALogP -1.48, HBA 10, HBD 4, PSA 169.12, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C(C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[S+](C)C.[Cl-]
InChIKey: ZRTUZHWNSMALCG-NCZPPGLASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 656.96, ALogP 2.33, HBA 6, HBD 5, PSA 162.57, QED 0.1
Compound (SMILES): C[S+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1C=C[C@H](N)C1.O=S(=O)(O)O.O=S(=O)([O-])O
InChIKey: JGAGVHMDIMQTNK-VRIGAXDJSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Tested for irreversible inhibitory activity against AdoMet-DC (S-adenosyl-methionine decarboxylase-) isolated from Escherichia coli
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 379.47, ALogP -1.07, HBA 9, HBD 4, PSA 145.33, QED 0.39
Compound (SMILES): C[S+](CCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KNCGBZKEWQUAOJ-FSNXTRALSA-M
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibitory constant towards indole N-methyl-transferase
Measurement: Ki = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.56, ALogP 1.39, HBA 8, HBD 4, PSA 135.1, QED 0.31
Compound (SMILES): NC/C=C\NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: ISECYUURRSIGAR-XIVAQYSHSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibition of rat liver form of S-adenosyl-methionine decarboxylase enzyme
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 321.34, ALogP -1.91, HBA 10, HBD 5, PSA 157.36, QED 0.42
Compound (SMILES): Nc1nc(O)c2cc(CSC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2n1
InChIKey: SQLQZCWJQHPUAV-YZVYYRORSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of compound against Guanine-7-methyl transferase
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 445.47, ALogP -0.48, HBA 13, HBD 6, PSA 207.13, QED 0.23
Compound (SMILES): NC1=NC(=O)C2C(=N1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ZKBOWBMIDXICLI-AFZQRZEESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of compound against thymidylate synthetase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 764.64, ALogP -1.92, HBA 15, HBD 9, PSA 337.86, QED 0.09
Compound (SMILES): CN1CCN(Cc2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c2ccccc21
InChIKey: JNENMSJSFPZKHO-GVDBMIGSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of compound against thymidylate synthetase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 468.4, ALogP -0.25, HBA 9, HBD 4, PSA 157.56, QED 0.42
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: TXKKGKMRHHYQFD-CAMOTBBTSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](CS[C@@H]1C=C[C@@H](ON)C1)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: UNKMHYNDROTEMB-MGHJIYOTSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: compound was evaluated for the inhibitor constant against Escherichia coli S-adenosyl-L-methionine decarboxylase
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 420.5, ALogP 1.15, HBA 11, HBD 2, PSA 132.56, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](CS[C@H]1C=C[C@H](ON)C1)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: UNKMHYNDROTEMB-GTAFEMJLSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: compound was evaluated for the inhibitory constant against Escherichia coli S-adenosyl-L-methionine decarboxylase
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 420.5, ALogP 1.15, HBA 11, HBD 2, PSA 132.56, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C#N)[C@@H]1c1cnccc1-c1ccccc1
InChIKey: KPTVIFYXSIIULZ-OAQYLSRUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Binding affinity for DHP (Dihydropyridine) site of L-type calcium channel of calf heart in the resting state
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C#N)[C@@H]1c1cnccc1-c1cccc2ccccc12
InChIKey: PFMILRPAGKLHTO-RUZDIDTESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Binding affinity for DHP (Dihydropyridine) site of L-type calcium channel of calf heart in the resting state
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.49, ALogP 5.22, HBA 5, HBD 1, PSA 75.01, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C#N)[C@@H]1c1cnccc1-c1ccc2ccccc2c1
InChIKey: DRAFQLUUZHHPFJ-RUZDIDTESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Binding affinity for DHP (Dihydropyridine) site of L-type calcium channel of calf heart in the resting state
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.49, ALogP 5.22, HBA 5, HBD 1, PSA 75.01, QED 0.6
Compound (SMILES): Clc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(Cl)cc21)NCc1ccc(cc1)CN3.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: NVEIJEVKSSXTSO-PTYNAMQASA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 529.52, ALogP 7.28, HBA 2, HBD 2, PSA 31.82, QED 0.21
Compound (SMILES): Cc1cc(N/N=C(/CCC(=O)[O-])C(=O)[O-])nc2ccccc12.[K+].[K+]
InChIKey: ZCZDTLTZQXALKJ-GYMWKSPMSA-L
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.3, ALogP 2.26, HBA 5, HBD 3, PSA 111.88, QED 0.56
Compound (SMILES): CN(C)c1cccc(C(=N)N)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: RUGZNDVKVZFSCB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Competitive inhibition of esterase activity of human plasmin assessed as assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 163.22, ALogP 1.04, HBA 2, HBD 2, PSA 53.11, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KPTMOEWLVJTEEX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZCZTWAKGRMWSEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CCOC(=O)C1=C(C)NC(N(C)C)=NC1c1cccc([N+](=O)[O-])c1
InChIKey: BSVSYRPGGGZQDF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 332.36, ALogP 1.99, HBA 7, HBD 1, PSA 97.07, QED 0.51
Compound (SMILES): CCC(C)OC(=O)C1=C(C)NC(SC)=NC1c1cccc([N+](=O)[O-])c1
InChIKey: QXXZQMQZGXHZGR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 363.44, ALogP 3.57, HBA 7, HBD 1, PSA 93.83, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)NC(SC)=NC1c1ccccc1C(F)(F)F
InChIKey: HKWBTRNGUFFCKG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.39, ALogP 3.91, HBA 5, HBD 1, PSA 50.69, QED 0.83
Compound (SMILES): CCCCNCc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)cc1.O.O=C(O)C(=O)O
InChIKey: AFWIIFBWFCVCRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.59, ALogP 4.69, HBA 4, HBD 1, PSA 27.74, QED 0.59
Compound (SMILES): CS(=O)(=O)O.NC[C@H]1CC[C@]2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: HIQKTRWQCQMBGF-OYIUMENLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 293.41, ALogP 2.96, HBA 4, HBD 1, PSA 53.71, QED 0.76
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OC/C=C/I
InChIKey: GRBFQAPQRCVWGI-AWNIVKPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 520.46, ALogP 4.82, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OC/C=C\I
InChIKey: GRBFQAPQRCVWGI-MLPAPPSSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.46, ALogP 4.82, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): CCCOc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: XPHITMMUIGFGET-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 396.58, ALogP 4.28, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): C=CCOc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: YOUCZWNHBRIZLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.56, ALogP 4.05, HBA 4, HBD 0, PSA 24.94, QED 0.54
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCc1ccccc1
InChIKey: HQFTWCWZDHGHTE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.62, ALogP 5.07, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCCc1ccccc1
InChIKey: SMCPHPRDLSXAGJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.67, ALogP 5.5, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: WFAROYFSCXHRLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 352.48, ALogP 3.21, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)n1sc2ccccc2c1=O
InChIKey: MIRPJNSLZMOWQE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 268.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 269.32, ALogP 2.95, HBA 4, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): Cc1ccccc1CC(=O)n1sc2ccccc2c1=O
InChIKey: QGZFJAMNGXQLQV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 370.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 283.35, ALogP 3.25, HBA 4, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): Cc1cccc(CC(=O)n2sc3ccccc3c2=O)c1
InChIKey: FGXCHOFOCOXOCJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 283.35, ALogP 3.25, HBA 4, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: KQZXEDILUFRWGM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 283.35, ALogP 3.25, HBA 4, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): COc1ccccc1CC(=O)n1sc2ccccc2c1=O
InChIKey: DLYWFYKLKHPATQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 207.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 299.35, ALogP 2.95, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): COc1cccc(CC(=O)n2sc3ccccc3c2=O)c1
InChIKey: PBRJUWKZXWXZNB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 211.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 299.35, ALogP 2.95, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: ZKIZFBPVPUITFA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 213.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 299.35, ALogP 2.95, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1F)n1sc2ccccc2c1=O
InChIKey: KTTPYYAFFJVFFD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 287.31, ALogP 3.09, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1cccc(F)c1)n1sc2ccccc2c1=O
InChIKey: VBLKIMKAYGBRKC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 457.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 287.31, ALogP 3.09, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1ccc(F)cc1)n1sc2ccccc2c1=O
InChIKey: VXFLKDDGFADPSO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 608.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 287.31, ALogP 3.09, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1Cl)n1sc2ccccc2c1=O
InChIKey: PLZURAMCVPIGEB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 144.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 303.77, ALogP 3.6, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1cccc(Cl)c1)n1sc2ccccc2c1=O
InChIKey: QIOIIQRMCCDEQM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 607.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.77, ALogP 3.6, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)n1sc2ccccc2c1=O
InChIKey: NMZRNLRSVKUVJC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 585.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 303.77, ALogP 3.6, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1ccc(O)cc1)n1sc2ccccc2c1=O
InChIKey: FOGVBUNJXCEAOT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 330.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 285.32, ALogP 2.65, HBA 5, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)n1sc2ccccc2c1=O
InChIKey: MYQIKQZBTUPQJR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 198.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.22, ALogP 4.25, HBA 4, HBD 0, PSA 39.07, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: OLSIEGWDJFSEDP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 111.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 283.35, ALogP 3.34, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): Cc1cccc(CCC(=O)n2sc3ccccc3c2=O)c1
InChIKey: QMYPHOKIXSLRMB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 297.38, ALogP 3.64, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): Cc1ccc(CCC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: DFEUSDFPTOGJKU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.38, ALogP 3.64, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): COc1ccccc1CCC(=O)n1sc2ccccc2c1=O
InChIKey: LWBNNPKCSRJWRE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 136.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): COc1cccc(CCC(=O)n2sc3ccccc3c2=O)c1
InChIKey: TXWGTLBORQHCEB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): COc1ccc(CCC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: WJGNHRNPMJTWAO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1F)n1sc2ccccc2c1=O
InChIKey: SAUQPQCMYXHHJG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 129.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 301.34, ALogP 3.48, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(CCc1cccc(F)c1)n1sc2ccccc2c1=O
InChIKey: MIQOWTZVMDSHBY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 301.34, ALogP 3.48, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(CCc1ccc(F)cc1)n1sc2ccccc2c1=O
InChIKey: LNQOGDMGNCKCJV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 111.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 301.34, ALogP 3.48, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1Cl)n1sc2ccccc2c1=O
InChIKey: RSWZABGNSYHJJL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 317.8, ALogP 3.99, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)n1sc2ccccc2c1=O
InChIKey: GWEMAMOVSFKYPL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 317.8, ALogP 3.99, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: XZTYLVOBUZQRJN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 181.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 297.38, ALogP 3.73, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): Cc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: GTXNLQVCIHMROL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 265.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 311.41, ALogP 4.03, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): COc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: YZQKWJFJWRAGSA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 389.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 327.41, ALogP 3.73, HBA 5, HBD 0, PSA 48.3, QED 0.72
Compound (SMILES): O=C(CCCCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: GQXBVBOSGIYTNU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 306.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 311.41, ALogP 4.12, HBA 4, HBD 0, PSA 39.07, QED 0.66
Compound (SMILES): O=C(Cc1cccs1)n1sc2ccccc2c1=O
InChIKey: BURLHWWADQRHGR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 275.35, ALogP 3.01, HBA 5, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): O=C(CCC(=O)n1sc2ccccc2c1=O)c1cccs1
InChIKey: IRZYVIBRQPMBSG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 317.39, ALogP 3.43, HBA 6, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): O=C(CCCc1cccs1)n1sc2ccccc2c1=O
InChIKey: SKWCEVYBZPAJGK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 126.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 303.41, ALogP 3.79, HBA 5, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)n1sc2ccccc2c1=O
InChIKey: VMPMJRSSYGKAFD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 140.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.42, ALogP 4.61, HBA 4, HBD 0, PSA 39.07, QED 0.54
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)n1sc2ccccc2c1=O
InChIKey: PAPREHNJYFBQSL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 264.6 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.38, ALogP 4.1, HBA 4, HBD 0, PSA 39.07, QED 0.56
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)n1sc2ccccc2c1=O
InChIKey: GDXMRGIYSQTDEQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 221.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 311.36, ALogP 2.88, HBA 5, HBD 0, PSA 48.3, QED 0.73
Compound (SMILES): CCn1c(Nc2ccccc2)nc2ccsc2c1=O
InChIKey: HBBNMYZHYPBILK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 271.35, ALogP 3.22, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2ccccc2C)nc2ccsc2c1=O
InChIKey: XXUPKIQPAUKGOL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 285.37, ALogP 3.53, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2ccccc2F)nc2ccsc2c1=O
InChIKey: HHWRQHJOJWGOAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 289.34, ALogP 3.36, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2ccccc2Cl)nc2ccsc2c1=O
InChIKey: ARIOWMVIGYEMAF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 305.79, ALogP 3.87, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2ccncc2)nc2ccsc2c1=O
InChIKey: UQFWXIXPSJFXEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.33, ALogP 2.62, HBA 6, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2ccsc2c1=O
InChIKey: MLKUQBYTTYWBMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 290.32, ALogP 2.76, HBA 6, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C#N)csc2c1=O
InChIKey: NQPLLPITSSKYQA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.33, ALogP 2.63, HBA 7, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C(C)O)csc2c1=O
InChIKey: NAAQIZQJJJGURC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.38, ALogP 2.81, HBA 7, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C(C)(C)O)csc2c1=O
InChIKey: XOHAWIWJMGSBAH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 348.4, ALogP 2.98, HBA 7, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(CCCO)csc2c1=O
InChIKey: AABLQBRGBFMNIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 348.4, ALogP 2.68, HBA 7, HBD 2, PSA 80.04, QED 0.72