lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)OCCC(C)C)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: RMUSMQMTEOUMNI-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 457.61, ALogP 6.55, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(-c3ccccc3)cc2)cc1
InChIKey: KWRLMPIRYMLKEJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.63, ALogP 6.71, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(-c3ccccc3)cc2)cc1
InChIKey: HUHDFBZXNDROSZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 506.65, ALogP 6.28, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: YITMUJBUDRUIOZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.59, ALogP 6.3, HBA 4, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: QRCOYVBKPOHMKC-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 387.48, ALogP 4.74, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CCC1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC)C2c1ccc(-c2ccccc2)cc1
InChIKey: CFGVSMCXBNOUBB-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.51, ALogP 5.13, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C2CCCCC2)cc1
InChIKey: WLOLRNNJUOVPAF-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.55, ALogP 5.51, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: JRJFPGTYRGVBGA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 401.51, ALogP 5.13, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-n2cccn2)cc1
InChIKey: WPZBSLZHJGZQTH-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.47, ALogP 3.65, HBA 6, HBD 1, PSA 73.22, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccn2)cc1
InChIKey: ARACGEWDWSGCLO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.55, ALogP 5.31, HBA 5, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): O=C1c2ccc(Sc3ccc(Br)cc3)cc2C(=O)c2cc(O)c(O)cc21
InChIKey: SIRXSEBHGHTHGO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.27, ALogP 4.79, HBA 5, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccc3c(c2)C(=O)c2cc(O)c(O)cc2C3=O)cc1
InChIKey: HCYYGYJUUDXTAS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.41, ALogP 4.33, HBA 5, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): O=C1c2ccc(Sc3ccccc3)cc2C(=O)c2cc(O)c(O)cc21
InChIKey: JPNPTHYSPUJGKU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 348.38, ALogP 4.02, HBA 5, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CC(C)c1ccc(Sc2ccc3c(c2)C(=O)c2cc(O)c(O)cc2C3=O)cc1
InChIKey: LMCZCWWAGOARCM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.46, ALogP 5.15, HBA 5, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)c2cc(O)c(O)cc21
InChIKey: KYLYKQAFRDSXIV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 319.11, ALogP 2.64, HBA 4, HBD 2, PSA 74.6, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(O)c(O)cc21
InChIKey: KQSBZNJFKWOQQK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SCC(=O)N1c1ccccc1
InChIKey: ZVSRDAJEMDFAEZ-SKEWSFOLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 339.42, ALogP 3.58, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(C)C(=O)N1c1ccccc1
InChIKey: VYQGJUFDIVWVNR-UCUGPLMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 353.45, ALogP 3.97, HBA 5, HBD 0, PSA 54.26, QED 0.6
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccccc2)C1=O
InChIKey: HHWCSSUMRGPJBL-XYKDRVBHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 367.47, ALogP 4.36, HBA 5, HBD 0, PSA 54.26, QED 0.56
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(C(C)C)C(=O)N1c1ccccc1
InChIKey: RRXTULKMGZYRRL-ZVGWPXEBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 381.5, ALogP 4.6, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(c2ccccc2)C(=S)N1c1ccccc1
InChIKey: REAYFAMTWKXWBD-FNEGYYEFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin L using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.59, ALogP 6.12, HBA 5, HBD 0, PSA 37.19, QED 0.27
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)NC1=S
InChIKey: MKGCUMBPNPGKDW-MHWRWJLKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 307.44, ALogP 3.24, HBA 5, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(C)cc2)C1=O
InChIKey: AOAOHNWYIIMEIL-ZVGWPXEBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 381.5, ALogP 4.66, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(OC)cc2)C1=O
InChIKey: LSIBWRLXUWMYEY-YAPJOUOUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 397.5, ALogP 4.36, HBA 6, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): C/C(COc1ccccc1)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: RRODTNZTFJNDOG-XSFVSMFZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate at 20 uM preincubated for 10 mins before substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.42, ALogP 4.68, HBA 5, HBD 1, PSA 46.51, QED 0.53
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1/NC(=O)CS1
InChIKey: FOAQVLYLTYHFNO-NTEUORMPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S using ZFR-pNA as substrate preincubated for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 1.66, HBA 5, HBD 1, PSA 63.05, QED 0.66
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: ODEIUBHPOCSQNG-HCLFYLLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.49, ALogP 4.61, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\O[C@@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-VUPRUQKZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\O[C@H](C)CN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DHCFQUMNNPDWHH-NILGRDHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.48, ALogP 4.75, HBA 7, HBD 0, PSA 61.11, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)C(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ZVQADJZRUKIVDU-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.47, ALogP 4.56, HBA 6, HBD 0, PSA 68.95, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3CCON=C23)ccc1-n1cnc(C)c1
InChIKey: PXKJCAGNTGYOSL-MHWRWJLKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.41, ALogP 3.01, HBA 6, HBD 0, PSA 51.88, QED 0.86
Compound (SMILES): COc1cc(/C=C2\CCCN3C(=O)CON=C23)ccc1-n1cnc(C)c1
InChIKey: OUGPFPUBTIPZKQ-OVCLIPMQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 2.54, HBA 6, HBD 0, PSA 68.95, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: RZJFAXNLNLKCSK-ACEGTKJHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.49, ALogP 4.04, HBA 6, HBD 0, PSA 51.88, QED 0.8
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(C)C)ccc1-n1cnc(C)c1
InChIKey: SEMGDCNPEKJXOY-FHTAPLDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C(C)(C)C)ccc1-n1cnc(C)c1
InChIKey: NZIUOHIPZKVYDE-LAINMTBBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 4.43, HBA 6, HBD 0, PSA 51.88, QED 0.77
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: SIOAZNRGFZWGSW-FNUHDPNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 3.81, HBA 7, HBD 0, PSA 61.11, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CO)ccc1-n1cnc(C)c1
InChIKey: VEMJBOHGJBKGOD-BDBSJLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3COCc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: HDEVFDLQJIGYKU-NXAROGRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3C(O)c2ccc(Cl)cc2)ccc1-n1cnc(C)c1
InChIKey: NKUHIYVIEOLYJK-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.98, ALogP 4.77, HBA 7, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: GEAXGUUWFUZNAF-YQZDYSOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): CCc1csc(C[C@H]2CON=C3/C(=C/c4ccc(-n5cnc(C)c5)c(OC)c4)CCCN32)n1
InChIKey: YSQHNBXDPUPJFX-KEBMYNNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.61, ALogP 4.64, HBA 8, HBD 0, PSA 64.77, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CS(C)(=O)=O)ccc1-n1cnc(C)c1
InChIKey: XGLHBBPMZOSNID-JIARHERNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.53, ALogP 2.43, HBA 8, HBD 0, PSA 86.02, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: IRTNKWBTUHFICV-ZVANETARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 506.01, ALogP 4.46, HBA 7, HBD 1, PSA 80.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CN2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: PXTKGOXMNWSPGV-HNLWVNFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.54, ALogP 2.71, HBA 8, HBD 0, PSA 64.35, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(=O)N2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: OZZJJWOEGIXICC-JFLYLQGUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.58, ALogP 3.78, HBA 7, HBD 0, PSA 72.19, QED 0.67
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SDOYMBSOCUJCJG-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GKXRXBPNFZXEEM-DEDYPNTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.53, ALogP 5.07, HBA 6, HBD 0, PSA 51.88, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JZXNBTGPYQFHEX-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.53, ALogP 4.04, HBA 7, HBD 1, PSA 72.11, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VLECNDVZIJTJSV-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.54, ALogP 4.83, HBA 7, HBD 0, PSA 61.11, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VPTXYIKCPMXAFX-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.51, ALogP 4.79, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO)ON=C23)ccc1-n1cnc(C)c1
InChIKey: OTBWYRJPGOMZMS-LZYBPNLTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: IFISGXQRPUCOIA-XHLNEMQHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 606.84
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COCc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: SYAXBYCJQLDELZ-YDZHTSKRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GFRAZNIPEBVVEG-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.54, ALogP 4.46, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(C(O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: MKCTWUJBJTWLGJ-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(Cc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GXYVFDBTBLYVAT-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ABELTLNMCSUYMP-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cccc5ccccc45)ON=C23)ccc1-n1cnc(C)c1
InChIKey: QANFPKQYGKCYNQ-HZHRSRAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.57, ALogP 5.91, HBA 6, HBD 0, PSA 51.88, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCCN3C[C@H](c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-NYRBYKDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cnccn4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RQRYVRQLBRSJSQ-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.49, ALogP 3.54, HBA 8, HBD 0, PSA 77.66, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4nccn4C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: CJQXLRKRICKHAU-WOJGMQOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 0, PSA 69.7, QED 0.65
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNC1CCCCC1)c1cccc(F)c1
InChIKey: QSEWQPHOUBNHBH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.64, ALogP 5.58, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNc1ccccc1)c1cccc(F)c1
InChIKey: CGVVOVYKDAYWNR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.59, ALogP 5.77, HBA 3, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CN(C)c1ccccc1)c1cccc(F)c1
InChIKey: IIEQLXFBYVDDRE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.62, ALogP 5.79, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CN1CCCC1)c1cccc(F)c1
InChIKey: UINCVEDSEWVFSU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.59, ALogP 4.75, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CN1CCOCC1)c1cccc(F)c1
InChIKey: OOHQPVUGCYETJH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.59, ALogP 3.99, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CN1CCNCC1)c1cccc(F)c1
InChIKey: OCLNZJOKZIOWHR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 466.6, ALogP 3.56, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CN1CCc2ccccc21)c1cccc(F)c1
InChIKey: QJXVCYWLJNDHOA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.63, ALogP 5.72, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cccn1)c1cccc(F)c1
InChIKey: PQAFEOISXXEZFN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 448.54, ALogP 4.55, HBA 4, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cncn1)c1cccc(F)c1
InChIKey: KQSUVLGOQZJXDF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 449.53, ALogP 3.95, HBA 5, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): COc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1-c1ccc3cnn([11CH3])c3c1)C2=O
InChIKey: NEESGQXVXUXADB-BJUDXGSMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 479.5, ALogP 3.12, HBA 8, HBD 0, PSA 99.32, QED 0.36
Compound (SMILES): Cc1ccc2c(=O)n(-c3ccc(O[11CH3])cc3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2n1
InChIKey: LYDHIRYYLWWLKX-NUTRPMROSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 498.54, ALogP 3.72, HBA 8, HBD 0, PSA 103.62, QED 0.36
Compound (SMILES): CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIKey: QJUBZPIVEQSLKB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 389.42, ALogP 2.5, HBA 7, HBD 3, PSA 121.79, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C
InChIKey: PHVFORWYAJGQOQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.47, ALogP 2.85, HBA 8, HBD 2, PSA 122.23, QED 0.58
Compound (SMILES): O=C(Nc1ccn2cc(-c3ccccc3)nc2n1)c1nc(C2CC2)ccc1Nc1cncnc1
InChIKey: SYPRSJMEVONNBB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.49, ALogP 4.45, HBA 8, HBD 2, PSA 109.99, QED 0.39
Compound (SMILES): CCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIKey: UIRKZMHTWRSYJH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 403.45, ALogP 2.47, HBA 7, HBD 1, PSA 97.42, QED 0.55
Compound (SMILES): CNC(=O)c1[nH]nnc1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIKey: NWYPAFXVLXYQTK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human full length PDE10A using [3H]cGMP as substrate after 20 mins by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 362.35, ALogP 1.13, HBA 7, HBD 3, PSA 129.96, QED 0.5
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A2 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): COCCOc1ccc(-c2c(C)nc3c(-c4ccncc4)ccnn23)cn1
InChIKey: YGJXEAMJZBLXSW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A2 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.41, ALogP 3.19, HBA 7, HBD 0, PSA 74.43, QED 0.49
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: XVWPXHVWMMHZOG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A2 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1ccc(C)n2nc(CCc3nc(-c4ccccc4)cn3C)nc12
InChIKey: AZOOBRKWMCUHJL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 331.42, ALogP 3.53, HBA 5, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): Cc1cnc(C)n2nc(CCc3nc(-c4ccccc4)cn3C)nc12
InChIKey: OVVMSTOLRDQFRD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 332.41, ALogP 2.93, HBA 6, HBD 0, PSA 60.9, QED 0.58
Compound (SMILES): Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3C)nc2c1
InChIKey: XMPIBGQRSIGLJS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 331.42, ALogP 3.53, HBA 5, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): Cc1ncc(C)n2nc(CCc3nc(-c4ccccc4)cn3C)nc12
InChIKey: NBKCQLCLNHGTJU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 332.41, ALogP 2.93, HBA 6, HBD 0, PSA 60.9, QED 0.58
Compound (SMILES): Cc1ccc(C)n2nc(CCc3nc(-c4ccccc4)nn3C)nc12
InChIKey: FEPCYVIHIAQGEQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 332.41, ALogP 2.93, HBA 6, HBD 0, PSA 60.9, QED 0.58
Compound (SMILES): Cc1ccc(C)n2nc(CCc3nc(-c4ccsc4)nn3C)nc12
InChIKey: MMGMORXYESHAIJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 338.44, ALogP 2.99, HBA 7, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): Cc1ncc(C)n2nc(CCc3nc(-c4ccco4)nn3C)nc12
InChIKey: NFEVJZDNPVSZHU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 323.36, ALogP 1.91, HBA 8, HBD 0, PSA 86.93, QED 0.57
Compound (SMILES): Cc1ncc(C)n2nc(CCc3cn(C)c(-c4cccs4)n3)nc12
InChIKey: QSNNSBMZPOPCLI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.44, ALogP 2.99, HBA 7, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): Cc1ncc(C)n2nc(CCc3c[nH]c(-c4cccs4)n3)nc12
InChIKey: MQTYGQLGNQWMJT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 324.41, ALogP 2.98, HBA 6, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): Cc1ncc(C)n2nc(CCc3c[nH]c(-c4ccoc4)n3)nc12
InChIKey: KUVVDXMKMASGOM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 308.35, ALogP 2.51, HBA 6, HBD 1, PSA 84.9, QED 0.63
Compound (SMILES): CC(C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)Nc1cnn(C)c1)CC2
InChIKey: WFAAKUYRXMYJET-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 427.9, ALogP 3.3, HBA 7, HBD 1, PSA 98.06, QED 0.64
Compound (SMILES): CC(C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(S(=O)(=O)c1cccnc1)CC2
InChIKey: GGRRBUUAIYPJKH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 445.93, ALogP 3.12, HBA 7, HBD 0, PSA 98.17, QED 0.56
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1cnn3ccccc13)CC2
InChIKey: QWIIJBNLKMJZDH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1
InChIKey: ZIRMIZXHXVTMLL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 425.44, ALogP 3.23, HBA 6, HBD 0, PSA 81.5, QED 0.46
Compound (SMILES): COc1ccc(-n2c(CN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1
InChIKey: ZXOGMFSXRWAZPB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.42, ALogP 3.19, HBA 6, HBD 0, PSA 81.5, QED 0.48
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(OC)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: LFIXIGBAEJUZHT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.47, ALogP 3.24, HBA 7, HBD 0, PSA 90.73, QED 0.41
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3nc(C)ccc3c2=O)cc1
InChIKey: LYDHIRYYLWWLKX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 498.54, ALogP 3.72, HBA 8, HBD 0, PSA 103.62, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2nc(-c3ccncc3)nc(NCCc3ccccn3)c2C1
InChIKey: QISVXXJKNHGEBH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.53, ALogP 4.18, HBA 6, HBD 2, PSA 95.93, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2nc(-c3cccnc3)nc(NCC3C=NC(c4ccccc4)=N3)c2C1
InChIKey: JJBLSLONTVGHJO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 502.58, ALogP 4.44, HBA 7, HBD 2, PSA 107.76, QED 0.41
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cn[nH]c4)c3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: IKVVLWDRBHJIRD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.6, ALogP 4.5, HBA 6, HBD 1, PSA 90.9, QED 0.42
Compound (SMILES): COc1c(C)cc(COc2ccc(-c3cccnc3N3CCc4ncccc4C3)cc2)nc1C
InChIKey: NYGOUEMWJJNNEX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 452.56, ALogP 5.31, HBA 6, HBD 0, PSA 60.37, QED 0.4
Compound (SMILES): c1cnc(N2CCOCC2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIKey: FULAVNOHBFJANS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 4.71, HBA 5, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): c1cnc2c(c1)CN(c1ncccc1-c1ccc(OCc3ccc4ccccc4n3)cc1)CC2
InChIKey: KKFDBMDMZISULN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 444.54, ALogP 5.83, HBA 5, HBD 0, PSA 51.14, QED 0.34
Compound (SMILES): Cc1ncccc1-c1cccc(-c2nc(NCc3ccncc3)c3ccncc3n2)c1
InChIKey: OFVWQEBJFHDRBR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 404.48, ALogP 5.07, HBA 6, HBD 1, PSA 76.48, QED 0.44
Compound (SMILES): c1cc(-c2nc(OCc3ccncc3)c3ccncc3n2)cc(-c2ncco2)c1
InChIKey: NNDCGADZOHFNFL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 381.4, ALogP 4.32, HBA 7, HBD 0, PSA 86.82, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2c1CN(c1nc(NCc3ccncc3)c3ccncc3n1)CC2)N1CCOCC1
InChIKey: FEMJLSBQALNIAX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 517.62, ALogP 2.62, HBA 9, HBD 1, PSA 113.44, QED 0.41
Compound (SMILES): COC(=O)NC1CCCN(c2nc(-c3cccc(-c4cccnc4OC)c3)nc3cnccc23)C1
InChIKey: FIUXMMVULQJWEZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A by fluorescence polarization assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP 4.09, HBA 8, HBD 1, PSA 102.36, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(N3CCn4ccnc4C3)nc(/C=C/c3nc(N(C)C)c4ccccc4n3)n2)cc1OC
InChIKey: TWKSVNUYYOARLZ-VAWYXSNFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 534.62, ALogP 4.56, HBA 10, HBD 0, PSA 94.32, QED 0.3