lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)O)C(=O)OC2
InChIKey: DUIOMIPQIQQMMO-URWPNFCTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 506.56, ALogP 3.94, HBA 6, HBD 4, PSA 137.95, QED 0.24
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: IAIQWZWCTFKJCL-INHNJZCXSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 754.8, ALogP 2.01, HBA 14, HBD 7, PSA 249.06, QED 0.07
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: SAEKQYGXIMVERW-BVRQMGNGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 497.54, ALogP 3.25, HBA 8, HBD 3, PSA 131.39, QED 0.34
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)OC2
InChIKey: LQOLFBNHWLPUFF-REOQHGFQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 483.52, ALogP 3.17, HBA 7, HBD 4, PSA 142.39, QED 0.3
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: GAMZMTPMBWXMIQ-RILDOFPPSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.45, ALogP 1.3, HBA 8, HBD 3, PSA 131.39, QED 0.4
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CO)C(=O)O)C(=O)OC2
InChIKey: KMOSFBYGCZQTNJ-DEYRLNKFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.42, ALogP 1.21, HBA 7, HBD 4, PSA 142.39, QED 0.35
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: OSGFKEPKUCFMAG-SDTVSMOJSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 465.57, ALogP 3.06, HBA 8, HBD 2, PSA 111.16, QED 0.38
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CCSC)C(=O)O)C(=O)OC2
InChIKey: QUYHRNYXCGMZSZ-SRXKAHCNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 451.54, ALogP 2.97, HBA 7, HBD 3, PSA 122.16, QED 0.35
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)OC2
InChIKey: VGRXUTKMSTVYDB-JCSUNJAGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.46, ALogP 2.72, HBA 6, HBD 2, PSA 113.37, QED 0.52
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c([N+](=O)[O-])cccc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: NKLXGMQCNUOKOB-ZAHKBLQYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 673.46, ALogP 1.86, HBA 15, HBD 5, PSA 259.47, QED 0.08
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)cccc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: SOKFCLVTQVNBFT-ZAHKBLQYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 643.48, ALogP 1.53, HBA 14, HBD 6, PSA 242.35, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3c(Br)nc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: RJKCEKLPCNOHAH-AQZHONCQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 724.35, ALogP 1.09, HBA 16, HBD 6, PSA 268.13, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: RRVOWGQBRXOMMA-CLBWUQBCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 569.57, ALogP 1.23, HBA 14, HBD 4, PSA 201.37, QED 0.21
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: RRVOWGQBRXOMMA-RKJFSUBESA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 569.57, ALogP 1.23, HBA 14, HBD 4, PSA 201.37, QED 0.21
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: QUAONUFOBIDWAO-CLBWUQBCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 568.59, ALogP 0.81, HBA 13, HBD 5, PSA 204.17, QED 0.18
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC2
InChIKey: IYQMUEVINAUUKH-HPBNIMOLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 667.72, ALogP 0.95, HBA 14, HBD 6, PSA 233.27, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](C(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC2
InChIKey: IYQMUEVINAUUKH-MTFGTGMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 667.72, ALogP 0.95, HBA 14, HBD 6, PSA 233.27, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCC(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: UKPVKKVQROAFKF-REKGTSTESA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 625.64, ALogP -0.08, HBA 14, HBD 6, PSA 233.27, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: HWIQIPSEESTSSO-VVOAXFDCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 715.76, ALogP 1.53, HBA 14, HBD 6, PSA 233.27, QED 0.09
Compound (SMILES): CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: HEYCUIPMGIINHR-XZVZJOHJSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 709.49, ALogP 1.48, HBA 16, HBD 6, PSA 268.13, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(C(F)(F)F)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: OIWFDBQSYHVJEN-AQZHONCQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 713.45, ALogP 1.34, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccncc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: DWDABWMZISXJQU-NWJBROMHSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 722.54, ALogP 1.39, HBA 17, HBD 6, PSA 281.02, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccco5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: SSNXTQYKPHRSPE-RRQFZRKBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 711.51, ALogP 1.58, HBA 17, HBD 6, PSA 281.27, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5cccs5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: NDBGVXISJSTOQX-WUINPQGNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 727.58, ALogP 2.05, HBA 17, HBD 6, PSA 268.13, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(COCc5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: MWGPPRQZTBQADT-XOJJSJOFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 765.61, ALogP 2.04, HBA 17, HBD 6, PSA 277.36, QED 0.07
Compound (SMILES): Cc1nc2ccc(Cl)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: ZDOSWEGEZXKDLA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A (unknown origin) expressed in baculovirus infected insect SF-21 cells using [3H]-cAMP as substrate after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 329.19, ALogP 4.56, HBA 4, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): Cc1ccc2nc(C)c3nnc(-c4cc(OCCCC(F)(F)F)ccc4Cl)n3c2c1
InChIKey: ISJMXGJOHQASQC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A (unknown origin) expressed in baculovirus infected insect SF-21 cells using [3H]-cAMP as substrate after 30 mins by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.85, ALogP 5.94, HBA 5, HBD 0, PSA 52.31, QED 0.36
Compound (SMILES): Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12
InChIKey: SNQXTEAQGLZIDL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using tritium labeled cAMP as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.73, ALogP 3.3, HBA 5, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): COc1cccc2nc(C)c3nnc(-c4ccccc4Cl)n3c12
InChIKey: MGVXODADYYKJPQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using tritium labeled cAMP as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.77, ALogP 3.91, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cn1
InChIKey: YTHKCXNSTDQKHK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Scintillation Proximity Assay: In the present assay, the activity of the test substances on human full-length PDE2A3 enzyme was determined using the [3H]-cGMP scintillation proximity assay (SPA) modified from the Amersham TRKQ7100 instructions (GE Healthcare, Arlington Heights, Ill., USA). PDE2A3 protein was obtained from FLAG purification of sf21 insect cells using standard affinity purification procedures for this tag (anti-FLAG M2, Sigma Aldrich, St. Louis, Mo., USA). Briefly, the SPA assays were performed using PDE SPA yttrium silicate beads (Perkin Elmer RPNQ0024; PerkinElmer, Inc., Waltham, Mass., USA) which bind preferentially to the linear nucleotide, GMP, compared to the cyclic nucleotide, cGMP. The, 3H-GMP product was detected using a Wallac MicroBeta scintillation counter. The reaction time was chosen with respect to the amount of time in which 10-20% of substrate was hydrolyzed by the enzyme. The assay was validated using PDE2-selective literature compounds.
Measurement: IC50 = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 414.4, ALogP 3.05, HBA 8, HBD 0, PSA 77.55, QED 0.51
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12
InChIKey: CLGCHUKGBICQTE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full length PDE2A3 expressed in insect SF-21 cells using [3H]-cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.4, ALogP 3.12, HBA 8, HBD 0, PSA 77.03, QED 0.51
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3c([18F])cccc3Cl)nnc12
InChIKey: BXKLAYQKTVKJCY-VNRZBHCFSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A expressed in baculovirus infected insect SF9 cells using [3H]-cGMP as substrate after 45 mins by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.87, ALogP 3.88, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): O=c1[nH]c2ccc(C#Cc3cccnc3)cc2c(OCC2CCNCC2)c1-c1cccs1
InChIKey: BJXNSOUJIBXHQS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition Assay: The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization (FP) methodology (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hydrolysis of the phosphosphate ester bond of a cyclic nucleotide.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.56, ALogP 4.43, HBA 5, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1ccccc1)C(c1cccc(C(N)=O)c1)=NCC(=O)N2C
InChIKey: WYTGWTBNDXWMMB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.45, ALogP 3.27, HBA 4, HBD 1, PSA 84.99, QED 0.73
Compound (SMILES): CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: HQRJJHXKCFABSI-KBPBESRZSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 366.44, ALogP 1.6, HBA 6, HBD 2, PSA 118.57, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: YFLMLLFWUBMJHP-IRXDYDNUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 466.56, ALogP 3.17, HBA 7, HBD 2, PSA 130.88, QED 0.44
Compound (SMILES): COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: SOHPUUSQOUJRII-VKUPYFBZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 476.43, ALogP 0.98, HBA 11, HBD 3, PSA 150.21, QED 0.51
Compound (SMILES): COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: XGYWJVNPPYQJFJ-VKUPYFBZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed inhibition of mushroom tyrosinase using L-tyrosine as substrate by Dixon/Cornish-Bowden plot analysis
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 492.43, ALogP 0.68, HBA 12, HBD 4, PSA 170.44, QED 0.33
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCCl
InChIKey: YQXBYNPDPJTCPP-APYUEPQZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome after 1 hr by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.82, ALogP 1.75, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)C1CC1)NC(=O)[C@@H]2CCCl
InChIKey: VKEICTONBXTKAQ-OSTYVCCYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome after 1 hr by luminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 273.72, ALogP 0.19, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)Cc1ccccc1)NC(=O)[C@@H]2CCCl
InChIKey: HRTPTHJSXUCSAM-APYUEPQZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome after 1 hr by luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.78, ALogP 1.02, HBA 4, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CN1Cc2cccc(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C1C(C)(C)C
InChIKey: GHKPMDDCMGRGGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG flux
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 500.52, ALogP 6.95, HBA 5, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): CC(C)(C)CN1CCC(c2ccccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KNECEHLDOUTFJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG flux
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 542.6, ALogP 7.64, HBA 5, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): CC(C)CN1CCC(c2ccccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: AQTOUSPLFRWUSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG flux
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 528.58, ALogP 7.25, HBA 5, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIKey: IFLIPLANALCYLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 307.44, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): c1cnn(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)c1
InChIKey: ZQUHCMSLRYODBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 360.46, ALogP 4.01, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): c1cc(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)[nH]n1
InChIKey: UNXMMFNRDHRUHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 360.46, ALogP 4.22, HBA 4, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: YFRBKEVUUCQYOW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 377.49, ALogP 3.95, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C1OCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: QGVCGPOWPXHRNR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 379.46, ALogP 3.78, HBA 5, HBD 0, PSA 54.9, QED 0.81
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CCC=C(CO)CO
InChIKey: ANARYCKWNGFEKA-IAAPYCHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.64, ALogP 6.24, HBA 4, HBD 3, PSA 69.92, QED 0.35
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: QGDDDSACMVNOTI-TYYBOLKZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 428.61, ALogP 5.93, HBA 4, HBD 3, PSA 69.92, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/CCCCCC/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: NTVOERCQNQYSIK-YHARCJFQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 4.6, HBA 6, HBD 0, PSA 111, QED 0.24
Compound (SMILES): Oc1ccccc1CNCCCCNCc1ccccc1O
InChIKey: AVYDEJXAPPCWJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 300.4, ALogP 2.76, HBA 4, HBD 4, PSA 64.52, QED 0.54
Compound (SMILES): Oc1ccccc1CNCCCCCNCc1ccccc1O
InChIKey: JBHUFIMLAGWSDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 314.43, ALogP 3.15, HBA 4, HBD 4, PSA 64.52, QED 0.51
Compound (SMILES): Oc1ccccc1CNCCCCCCNCc1ccccc1O
InChIKey: DHSAOPPPTOFPHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.46, ALogP 3.54, HBA 4, HBD 4, PSA 64.52, QED 0.48
Compound (SMILES): Oc1ccccc1CNc1ccccc1NCc1ccccc1O
InChIKey: HGBSHORRPLIYFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.39, ALogP 4.32, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): Oc1ccccc1/C=N/CCCCC/N=C/c1ccccc1O
InChIKey: JDTPWGFQNPGGKT-OZNQKUEASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.4, ALogP 3.81, HBA 4, HBD 2, PSA 65.18, QED 0.58
Compound (SMILES): COc1cccc(/C=N/CC/N=C/c2cccc(OC)c2O)c1O
InChIKey: POOCDAFRRKDABS-AYKLPDECSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 2.65, HBA 6, HBD 2, PSA 83.64, QED 0.6
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: FGQLNLNSOMKVOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)oc1ccccc12
InChIKey: GVBZJGQHOZHADK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 253.26, ALogP 2, HBA 2, HBD 2, PSA 94.61, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: FVDABCZASVVGEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 252.28, ALogP 1.73, HBA 1, HBD 3, PSA 97.26, QED 0.45
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)Nc1ccccc1O2
InChIKey: JLNVKEUTCWCEKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 268.28, ALogP 1.95, HBA 3, HBD 3, PSA 102.73, QED 0.46
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)Oc1ccccc1N2
InChIKey: SWANADFGMOOSBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 268.28, ALogP 1.95, HBA 3, HBD 3, PSA 102.73, QED 0.46
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: MYUBWXIRYYRNNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 265.27, ALogP 1.31, HBA 2, HBD 2, PSA 98.54, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: KJPICQIEXXARFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1cccc2c1Cc1ccccc1-2
InChIKey: VPYKKGSVLOVFNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)-c1ccccc1C2O
InChIKey: XOEJKNIOZRXCRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1cccc2c1-c1ccccc1C2
InChIKey: HAQQGIBKDBQUPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)/C=C/c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: GGLMMEQMJXWWBU-WVLIHFOGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 293.33, ALogP 1.56, HBA 2, HBD 3, PSA 101.7, QED 0.44
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCC2CCNCC2)n1
InChIKey: HVIDXJFXDHKCMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.48, ALogP 3.16, HBA 6, HBD 3, PSA 74.76, QED 0.64
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@@H]2CC[C@@H](O)C2)n1
InChIKey: PUNWZJKAQIQKQL-ZIAGYGMSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 327.43, ALogP 3.08, HBA 6, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2C[C@H](O)C2)n1
InChIKey: ZUKWHYJJSUVIEH-JOCQHMNTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.41, ALogP 2.69, HBA 6, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCO)n1
InChIKey: BQWLIDAUTKRGNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.54, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCCO)n1
InChIKey: KKAICBOHJLVDCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 315.42, ALogP 2.94, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N2CCNCC2)n1
InChIKey: RTCOZPJVISFGRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 2.16, HBA 6, HBD 2, PSA 65.97, QED 0.8
Compound (SMILES): CSc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KUEUDYJDIPJMFW-HAQNSBGRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.43, ALogP 2.98, HBA 6, HBD 2, PSA 70.93, QED 0.67
Compound (SMILES): CNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: JUUYWFQCWXBEPH-HAQNSBGRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.38, ALogP 2.3, HBA 6, HBD 3, PSA 82.96, QED 0.8
Compound (SMILES): CCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: VMVCKKNFEIDAEX-JOCQHMNTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.41, ALogP 2.69, HBA 6, HBD 3, PSA 82.96, QED 0.79
Compound (SMILES): CCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IPLZGPIOLOENJW-HDJSIYSDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.43, ALogP 3.08, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DBWBCGYTGWUQRF-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.49, ALogP 3.86, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCC(C)Nc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: GJZCXJLZZFATOM-KURUOMIPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 355.49, ALogP 3.85, HBA 6, HBD 3, PSA 82.96, QED 0.7
Compound (SMILES): CCCCN(C)c1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NZKWELHADKRVPQ-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.49, ALogP 3.49, HBA 6, HBD 2, PSA 74.17, QED 0.79
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(N3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: BXVCQFJVWUUMKU-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.47, ALogP 3.24, HBA 6, HBD 2, PSA 74.17, QED 0.88
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NC3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: YYCBPQHVOAJHLZ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 367.5, ALogP 4, HBA 6, HBD 3, PSA 82.96, QED 0.74
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)ncc2-c2ccccn2)CC1
InChIKey: OVPGPUIOPKYMQR-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.48, ALogP 3.87, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NCCc3ccccc3)ncc2-c2ccccn2)CC1
InChIKey: MXSXJVUUCUTMAN-WGSAOQKQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 389.5, ALogP 3.91, HBA 6, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): OCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CTKKZYMHCDCJTB-JOCQHMNTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 329.4, ALogP 1.66, HBA 7, HBD 4, PSA 103.19, QED 0.64
Compound (SMILES): OCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: ISCXJKAZTPOPNW-HDJSIYSDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.43, ALogP 2.05, HBA 7, HBD 4, PSA 103.19, QED 0.57
Compound (SMILES): OCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: RTLVYUQCERXOJO-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.46, ALogP 2.44, HBA 7, HBD 4, PSA 103.19, QED 0.54
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DMDQOCLVSGUEJT-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.46, ALogP 3.47, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2cccnc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: QFFRGXIFYGLMLF-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 341.46, ALogP 3.47, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC[C@H]2CC[C@H](N)CC2)n1
InChIKey: WORRXRIVSMTSEB-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.5, ALogP 3.68, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CCCCNc1ncc(-c2cc(CN3CCOCC3)ccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: QBCMBQCPRNSFJE-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2cccc(CN3CCOCC3)n2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZTFAJUAGQGVBCO-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NEZRLVDPFUFEKB-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.6, ALogP 4.7, HBA 7, HBD 3, PSA 86.2, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN(C)C)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WQLWLOMHWYQNFN-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.56, ALogP 3.53, HBA 7, HBD 3, PSA 86.2, QED 0.56
Compound (SMILES): CCCCNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XEHHSTXCXVSYIR-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.63, ALogP 2.49, HBA 9, HBD 3, PSA 129.57, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(C(=O)NC3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WZSUDZDKYJWJPS-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.65, ALogP 3.29, HBA 8, HBD 4, PSA 115.3, QED 0.4
Compound (SMILES): CCCCNc1ncc(-c2ccc(NC(=O)C3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: BONBXBPLENOTTM-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 481.65, ALogP 3.75, HBA 8, HBD 4, PSA 115.3, QED 0.4
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNC3CCCCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WERQRDFKILOXSK-HZCBDIJESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.65, ALogP 4.89, HBA 7, HBD 4, PSA 94.99, QED 0.38
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNC3CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: PWOIRDUWFWWFMT-WGSAOQKQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.57, ALogP 3.72, HBA 7, HBD 4, PSA 94.99, QED 0.44
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNCCO)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NLXWFBBYANWXPR-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.55, ALogP 2.55, HBA 8, HBD 5, PSA 115.22, QED 0.36
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCCCC2)n1
InChIKey: CURNCKHFJSIYBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.46, ALogP 4.5, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: JNYMZWUOQWXOII-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 340.48, ALogP 3.43, HBA 6, HBD 3, PSA 88.75, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](CN)CC2)n1
InChIKey: AGYRCBTVZCTMOP-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 354.5, ALogP 3.68, HBA 6, HBD 3, PSA 88.75, QED 0.63