lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(CO)n2n1
InChIKey: VJQDTJVEBHJNDG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.34, ALogP 1.25, HBA 5, HBD 2, PSA 78.99, QED 0.89
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(C(C)O)n2n1
InChIKey: DACZVODNGIHJBK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 300.36, ALogP 1.81, HBA 5, HBD 2, PSA 78.99, QED 0.91
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(C(C)=O)n2n1
InChIKey: OVBZNAFTGRNFAO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.35, ALogP 1.96, HBA 5, HBD 1, PSA 75.83, QED 0.88
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: IDPCPRHAKGSESY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) by radiochemical assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2ccnn12
InChIKey: WKYAMDXMROXBGN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 258.28, ALogP 1.2, HBA 5, HBD 1, PSA 67.99, QED 0.88
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C3CC3)nn12
InChIKey: FBBVWKSZBRMYOX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 298.35, ALogP 2.08, HBA 5, HBD 1, PSA 67.99, QED 0.94
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)F)nn12
InChIKey: IJXSFRKWJCEZLP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 308.29, ALogP 2.14, HBA 5, HBD 1, PSA 67.99, QED 0.94
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)(F)F)nn12
InChIKey: DFVJWLRSIVTIHA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)(F)F)oc12
InChIKey: ZQJJIMQIUJPQGT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 326.27, ALogP 3.32, HBA 4, HBD 1, PSA 63.83, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)(F)F)sc12
InChIKey: LJWCABCBRFYYJJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2sc(C(F)(F)F)nc12
InChIKey: YQMXYKOQALLQDZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.33, ALogP 3.18, HBA 5, HBD 1, PSA 63.58, QED 0.91
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2[nH]c(C(F)(F)F)nc12
InChIKey: UVESLSKZETUFEH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.28, ALogP 2.45, HBA 4, HBD 2, PSA 79.37, QED 0.89
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)n2cc(C(F)(F)F)nc12
InChIKey: HXQYFZDZEQNEES-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): CCc1ccc2c(C3=NNC(=O)C3(C)C)ccc(OC)c2n1
InChIKey: HRCXBJGIEHQXCR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.67, HBA 4, HBD 1, PSA 63.58, QED 0.95
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)c2ccc(C(F)(F)F)nc12
InChIKey: XDXBNXARQCXPTK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.3, ALogP 3.12, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
InChIKey: JLPPGUDAOKSTLH-LTBUOFSJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 801.43, ALogP 7.26, HBA 8, HBD 6, PSA 170.78, QED 0.05
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
InChIKey: JCAWIMDCJRNFFT-YPCKZBKDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 872.51, ALogP 6.76, HBA 9, HBD 7, PSA 199.88, QED 0.04
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4ccccc34)cc2)cc1)[C@@H](C)CC
InChIKey: CVZBLBBXIMVEQC-UQNYQZROSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 951.22, ALogP 6.64, HBA 10, HBD 8, PSA 228.98, QED 0.03
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)NCc3ccccc3)cc2)cc1)[C@@H](C)CC
InChIKey: RHIDJRPHIGMMFH-SDWZQKNDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 672.87, ALogP 5.75, HBA 6, HBD 5, PSA 145.86, QED 0.1
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1)[C@@H](C)CC
InChIKey: CBZRWHXGUQIKAE-SDWZQKNDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys as substrate by spectrophotometry
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 673.85, ALogP 6.18, HBA 7, HBD 4, PSA 143.06, QED 0.09
Compound (SMILES): Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
InChIKey: AUMDBEHGJRZSOO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of Casein kinase 1 delta
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.82, ALogP 2.99, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Cl
InChIKey: SUFULCJGYIVCAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human unphosphorylated N-terminal-His6 tagged VEGFR2 catalytic domain using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate after 60 mins by mobility shift assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 314.69, ALogP 5, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1cccc(CO)c1
InChIKey: UPVJJOGZAKVERR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human unphosphorylated N-terminal-His6 tagged VEGFR2 catalytic domain using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate after 60 mins by mobility shift assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.34, ALogP 3.72, HBA 4, HBD 1, PSA 55.49, QED 0.78
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)CCCCCCc1ccccc1
InChIKey: QDEOKQNSXNQTMN-XJKSGUPXSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human recombinant His6-tagged NAAA expressed in HEK293 cells using 10-cis-heptadecenoylethanolamide as substrate after 30 mins by UPLC/MS analysis
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 289.37, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)nc2)c2ccc(F)cc2)cc1
InChIKey: AHDWNBDIICRXDK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 437.5, ALogP 3.45, HBA 5, HBD 1, PSA 99.92, QED 0.61
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)cc1
InChIKey: GGMRDPNNDBIXGV-HKBOAZHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.42, ALogP 3.44, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3O)C2=O)cc1
InChIKey: IGHQWAOCZPVUMZ-HKBOAZHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.42, ALogP 3.14, HBA 6, HBD 2, PSA 107.38, QED 0.61
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(O)cc3)C2=O)cc1
InChIKey: JCOYCMOSSRINSX-HKBOAZHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 430.42, ALogP 3.14, HBA 6, HBD 2, PSA 107.38, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(CO)nn2)s1
InChIKey: ZFJZGVIWQWDMAS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells stimulated forskolin and potentiator genistein with assessed as iodide influx incubated for 24 hrs
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.07, ALogP 5.04, HBA 11, HBD 3, PSA 127.08, QED 0.3
Compound (SMILES): COC(=O)c1cn(-c2sc(Nc3cc(Cl)ccc3OC)nc2-c2sc(NC(=O)C(C)(C)C)nc2C)nn1
InChIKey: ZOEDZWVFNYQNLS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells stimulated forskolin and potentiator genistein with assessed as iodide influx incubated for 24 hrs
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 562.08, ALogP 5.33, HBA 12, HBD 2, PSA 133.15, QED 0.29
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(OC)c2ccccc2)cc1OC
InChIKey: NXOQHEXTJMLVJC-XDHOZWIPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 328.37, ALogP 2.54, HBA 5, HBD 1, PSA 69.15, QED 0.63
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1OC
InChIKey: NTHBYAFFXFBUIA-CIAFOILYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 386.4, ALogP 2.31, HBA 7, HBD 1, PSA 87.61, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(OC)c1
InChIKey: KNOJXYRWHPRCIU-CIAFOILYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 386.4, ALogP 2.31, HBA 7, HBD 1, PSA 87.61, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIKey: RLJCABVBQBZGRI-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.43, ALogP 2.32, HBA 8, HBD 1, PSA 96.84, QED 0.52
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1OCC
InChIKey: HUYWXOJOSJHKPM-OEAKJJBVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 414.46, ALogP 3.09, HBA 7, HBD 1, PSA 87.61, QED 0.5
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1OC
InChIKey: UOLDTNYOSYTGDM-LPYMAVHISA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 400.43, ALogP 2.7, HBA 7, HBD 1, PSA 87.61, QED 0.54
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1O
InChIKey: NXIHFVZZRIBBFR-RGVLZGJSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 372.38, ALogP 2.01, HBA 7, HBD 2, PSA 98.61, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)c(F)c1OC
InChIKey: HRMAKTAHFNZSMZ-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.39, ALogP 2.45, HBA 7, HBD 1, PSA 87.61, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)c(Cl)c1OC
InChIKey: LIEADRLSUCHFSW-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.85, ALogP 2.97, HBA 7, HBD 1, PSA 87.61, QED 0.55
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)c(Br)c1OC
InChIKey: JWSHIHUAQKHAIR-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.3, ALogP 3.08, HBA 7, HBD 1, PSA 87.61, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(F)c1OC
InChIKey: RCLKQYJPZMIQLF-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.39, ALogP 2.45, HBA 7, HBD 1, PSA 87.61, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(Cl)c1OC
InChIKey: YESQROGLUDCSSG-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.85, ALogP 2.97, HBA 7, HBD 1, PSA 87.61, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(Br)c1OC
InChIKey: MLMCAWNCZBTXAR-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.3, ALogP 3.08, HBA 7, HBD 1, PSA 87.61, QED 0.5
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(Cl)c1OC
InChIKey: VVJUSDVAPWCZKN-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.88, ALogP 3.36, HBA 7, HBD 1, PSA 87.61, QED 0.51
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(Br)c1OC
InChIKey: WYOYGJGJDSZYMF-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.33, ALogP 3.47, HBA 7, HBD 1, PSA 87.61, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1C
InChIKey: VAIAMRIXHWGPDE-CIAFOILYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.41, ALogP 2.61, HBA 6, HBD 1, PSA 78.38, QED 0.62
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1C(F)(F)F
InChIKey: ZAVNBVYHXSHANL-BHGWPJFGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.38, ALogP 3.32, HBA 6, HBD 1, PSA 78.38, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1F
InChIKey: JPPHBXFUCODCER-SRZZPIQSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.37, ALogP 2.44, HBA 6, HBD 1, PSA 78.38, QED 0.62
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1Cl
InChIKey: OYXPEJNRVOBGQG-SRZZPIQSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 390.82, ALogP 2.96, HBA 6, HBD 1, PSA 78.38, QED 0.61
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1Br
InChIKey: JPFQZYOSWZPYQT-SRZZPIQSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 435.27, ALogP 3.07, HBA 6, HBD 1, PSA 78.38, QED 0.56
Compound (SMILES): COC(C(=O)N/N=C/c1ccc(F)c(Br)c1)c1ccc2c(c1)OCCO2
InChIKey: GHYRVAGOHZJRGR-UFFVCSGVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.24, ALogP 3.2, HBA 5, HBD 1, PSA 69.15, QED 0.59
Compound (SMILES): COC(C(=O)N/N=C/c1ccc(C#N)c(F)c1)c1ccc2c(c1)OCCO2
InChIKey: XVILWVTUZYZVBM-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 369.35, ALogP 2.31, HBA 6, HBD 1, PSA 92.94, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(OC)c1C
InChIKey: QLWSJPVTXMDHNT-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.43, ALogP 2.62, HBA 7, HBD 1, PSA 87.61, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(OC)c1Br
InChIKey: YLIAXYKCDXRPMU-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.3, ALogP 3.08, HBA 7, HBD 1, PSA 87.61, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCO3)cc(OC)c1Br
InChIKey: AEPPNNSTMQYOBR-ZVBGSRNCSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.27, ALogP 3.03, HBA 7, HBD 1, PSA 87.61, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2cccc(N(C)C)c2)cc(OC)c1Br
InChIKey: HSWTVGSLZAMJFE-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 450.33, ALogP 3.37, HBA 6, HBD 1, PSA 72.39, QED 0.49
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N(C)C)cc2)cc(OC)c1Br
InChIKey: JEFDTPLBCSFGAJ-WSDLNYQXSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.33, ALogP 3.37, HBA 6, HBD 1, PSA 72.39, QED 0.49
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N3CCN(C)CC3)cc2)cc(OC)c1Br
InChIKey: PDXUGTYAVVBAFW-MFKUBSTISA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.41, ALogP 3.06, HBA 7, HBD 1, PSA 75.63, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2cccc(N3CCCC3)c2)cc(OC)c1Br
InChIKey: NSMPJMMMVFWCLW-ZVHZXABRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.37, ALogP 3.9, HBA 6, HBD 1, PSA 72.39, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N3CCCC3)cc2)cc(OC)c1Br
InChIKey: YZLBUJSLQHVHLJ-ZVHZXABRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 476.37, ALogP 3.9, HBA 6, HBD 1, PSA 72.39, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N3CCOCC3)cc2)cc(OC)c1Br
InChIKey: TXQWQSGSTDIGNQ-ZVHZXABRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 492.37, ALogP 3.14, HBA 7, HBD 1, PSA 81.62, QED 0.45
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N3CCCS3(=O)=O)cc2)cc(OC)c1Br
InChIKey: WYWLRELFTNLJOC-YDZHTSKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 526.41, ALogP 2.84, HBA 7, HBD 1, PSA 106.53, QED 0.42
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N3CCS(=O)(=O)CC3)cc2)cc(OC)c1Br
InChIKey: YLDZXUUFBPSDJR-ZVHZXABRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 540.44, ALogP 2.54, HBA 8, HBD 1, PSA 106.53, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2cccnc2)cc(OC)c1Br
InChIKey: MCXSWRFYWBLGPI-AWQFTUOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.25, ALogP 2.7, HBA 6, HBD 1, PSA 82.04, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N3CCOCC3)nc2)cc(OC)c1Br
InChIKey: UUZPOFPCYPGMBO-WYMPLXKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 493.36, ALogP 2.54, HBA 8, HBD 1, PSA 94.51, QED 0.45
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(N3CCCCC3)nc2)cc(OC)c1Br
InChIKey: CQEVELXTQXXMML-DHRITJCHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 491.39, ALogP 3.69, HBA 7, HBD 1, PSA 85.28, QED 0.45
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2cnc3ccccc3c2)cc(OC)c1Br
InChIKey: PJGNBOMULNQAOJ-BHGWPJFGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 458.31, ALogP 3.85, HBA 6, HBD 1, PSA 82.04, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2cccc3ncccc23)cc(OC)c1Br
InChIKey: YWAKRPMWWLLQDG-WYMPLXKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.31, ALogP 3.85, HBA 6, HBD 1, PSA 82.04, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccnc3ccccc23)cc(OC)c1Br
InChIKey: VAJMNYFMYBAXAB-WYMPLXKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 458.31, ALogP 3.85, HBA 6, HBD 1, PSA 82.04, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2nc3ccccc3n2C)cc(OC)c1Br
InChIKey: YKHGVWDFYNKSFW-SSDVNMTOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.32, ALogP 3.19, HBA 7, HBD 1, PSA 86.97, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(-n3ccnc3)cc2)cc(OC)c1Br
InChIKey: UNEOMBUGHOKKJA-WYMPLXKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.33, ALogP 3.49, HBA 7, HBD 1, PSA 86.97, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(-n3cncn3)cc2)cc(OC)c1Br
InChIKey: GWKGFTXSGZHUJG-AUEPDCJTSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 474.32, ALogP 2.88, HBA 8, HBD 1, PSA 99.86, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(-n3cnnn3)cc2)cc(OC)c1Br
InChIKey: QAAODGNCWWQNFR-UFFVCSGVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 475.3, ALogP 2.28, HBA 9, HBD 1, PSA 112.75, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(-n3ccnn3)cc2)cc(OC)c1Br
InChIKey: RARAKXQOMNGHJI-FSJBWODESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.32, ALogP 2.88, HBA 8, HBD 1, PSA 99.86, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC)c2ccc(-n3cccn3)cc2)cc(OC)c1Br
InChIKey: YPIBFZQJCQFGFY-YDZHTSKRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.33, ALogP 3.49, HBA 7, HBD 1, PSA 86.97, QED 0.4
Compound (SMILES): CCOC(C(=O)N/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc(N2CCOCC2)cc1
InChIKey: JELWNKMMTVTJFN-MFKUBSTISA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.4, ALogP 3.53, HBA 7, HBD 1, PSA 81.62, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC(C)C)c2ccc(N3CCOCC3)cc2)cc(OC)c1Br
InChIKey: NWJMEFXDCFJUJO-CVKSISIWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 520.42, ALogP 3.92, HBA 7, HBD 1, PSA 81.62, QED 0.4
Compound (SMILES): CCOC(C(=O)N/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc(-n2cccn2)cc1
InChIKey: BZLLDUWCQPWMTL-ZVHZXABRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.35, ALogP 3.88, HBA 7, HBD 1, PSA 86.97, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=O)C(OC(C)C)c2ccc(-n3cccn3)cc2)cc(OC)c1Br
InChIKey: GTDYCFUFEOKEGL-AFUMVMLFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A-mediated hydrolysis of [3H]cGMP to [3H]GMP after 20 mins by scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 501.38, ALogP 4.27, HBA 7, HBD 1, PSA 86.97, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: GKGZVFYMXSXLJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 296.4, ALogP 2.67, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(F)cc3s2)cs1
InChIKey: WMRINZZGUMOYEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.39, ALogP 2.81, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(Cl)cc3s2)cs1
InChIKey: JVDVYWTYPYGQRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 330.84, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): Cc1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1
InChIKey: SOGLIJJXPISIRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.43, ALogP 2.98, HBA 5, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)cs1
InChIKey: XXVUFPZOYZWTGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.4, ALogP 2.58, HBA 7, HBD 1, PSA 116.19, QED 0.58
Compound (SMILES): CC(=O)c1ccc2nc(-c3csc(S(N)(=O)=O)c3)sc2c1
InChIKey: QMHWBVHBDHGOGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 6312 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.44, ALogP 2.87, HBA 6, HBD 1, PSA 90.12, QED 0.74
Compound (SMILES): O=S(=O)(NO)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: UVJUJLBCHMCLPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 7415 nM (pChEMBL 5.130000114440918)
Descriptors: MW 312.4, ALogP 2.69, HBA 6, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=S(=O)(NCCF)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: QLDJQQFAMNRZMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.27, HBA 5, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: YFHYMEDHUPKGAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 379.51, ALogP 4.28, HBA 7, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): Cc1nc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)sc1C
InChIKey: QDOZBZHYXFMASQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 407.57, ALogP 4.9, HBA 7, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)n1
InChIKey: QJBNNBJQOAMNPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 5088 nM (pChEMBL 5.289999961853027)
Descriptors: MW 465.6, ALogP 4.39, HBA 9, HBD 1, PSA 98.25, QED 0.41
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: DSJHCHFNKMUDNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 5472 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.51, ALogP 3.9, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cc(-c3nc4ccccc4s3)cs2)c1
InChIKey: PRBJUDQWNXOQKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 8274 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.51, ALogP 4.53, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ncccc1O)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: OMMVZVLJQHFCJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 9936 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 3.93, HBA 7, HBD 2, PSA 92.18, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2nc3ccccc3s2)cs1
InChIKey: OBYYXNTYFPWRLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 7704 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.59, ALogP 4.06, HBA 8, HBD 1, PSA 84.42, QED 0.49
Compound (SMILES): O=S(=O)(c1cc(-c2nc3ccccc3s2)cs1)N1CCC[C@@H]1CO
InChIKey: CVAOFEVINQVDSH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.52, ALogP 3.17, HBA 6, HBD 1, PSA 70.5, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3ccc(F)c(Cl)c3s2)cs1
InChIKey: DPACTBWJOMBGJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.83, ALogP 3.46, HBA 5, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc3cccc(-c4ccc(F)cc4)c3s2)cs1
InChIKey: MIFDHEUZGZHWQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant Cdk5/p25 incubated for 15 mins by scintillation proximity assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 390.49, ALogP 4.48, HBA 5, HBD 1, PSA 73.05, QED 0.56
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3Cl)C2=O)cc1
InChIKey: FWEQFXQLNOGMMH-HKBOAZHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.86, ALogP 4.09, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc(Cl)c3)C2=O)cc1
InChIKey: INVLDSPBXHKBRN-HKBOAZHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.86, ALogP 4.09, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)cc1
InChIKey: OZXKQYZJZZAGQB-HKBOAZHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 448.86, ALogP 4.09, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]2ON1c1ccccc1
InChIKey: UZQXSLFMIBBIJF-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.44, ALogP 3.44, HBA 6, HBD 1, PSA 96.38, QED 0.6
Compound (SMILES): COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)c1
InChIKey: CEGXWHBGBGQDIW-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.44, ALogP 3.44, HBA 6, HBD 1, PSA 96.38, QED 0.6
Compound (SMILES): COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIKey: HCTQTECZEUHBBS-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 444.44, ALogP 3.44, HBA 6, HBD 1, PSA 96.38, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIKey: HNKPRGDXLNUTBD-HKBOAZHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 459.41, ALogP 3.34, HBA 7, HBD 1, PSA 130.29, QED 0.35
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIKey: JHJNVTSDQNNSQN-HKBOAZHASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 459.41, ALogP 3.34, HBA 7, HBD 1, PSA 130.29, QED 0.35
Compound (SMILES): Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1
InChIKey: ZZGCBRWNLYUIBM-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.44, ALogP 3.74, HBA 5, HBD 1, PSA 87.15, QED 0.64
Compound (SMILES): Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2O)cc1
InChIKey: VPIWDPCMACYVBQ-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 444.44, ALogP 3.45, HBA 6, HBD 2, PSA 107.38, QED 0.59
Compound (SMILES): Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccc(O)cc2)cc1
InChIKey: VEEJKPSQNNEMBP-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.44, ALogP 3.45, HBA 6, HBD 2, PSA 107.38, QED 0.59
Compound (SMILES): Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2Cl)cc1
InChIKey: ZKXHKWNPPJVGLA-FSSWDIPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE activity in rat brain homogenate using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 462.89, ALogP 4.4, HBA 5, HBD 1, PSA 87.15, QED 0.58