lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccccc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BZCNNIGZRWTXTC-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.87, ALogP 4.96, HBA 6, HBD 2, PSA 103.27, QED 0.4
Compound (SMILES): COc1ccccc1CNC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIKey: AQRRJVYSRQOMOV-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 486.45, ALogP 4.31, HBA 7, HBD 2, PSA 112.5, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: UZBQUMPBVFBISY-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.4, ALogP 4.58, HBA 6, HBD 2, PSA 103.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: DGZFRSVEFICNRU-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 508.86, ALogP 5.1, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: ZRNIZULKPGNHJB-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.4, ALogP 4.58, HBA 6, HBD 2, PSA 103.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3F)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: NFAPWSOYWOHGQG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 508.86, ALogP 5.1, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: JKOQOPZNRCRLDK-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 525.31, ALogP 5.61, HBA 6, HBD 2, PSA 103.27, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)c(F)c3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIKey: WAFSQPKMHPWILD-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.4, ALogP 4.58, HBA 6, HBD 2, PSA 103.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: QBPDHOLARCGXPO-LBPRGKRZSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.9, ALogP 5.52, HBA 6, HBD 2, PSA 103.27, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3cccc(F)c3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: OOKNYNWZJJJAMJ-LBPRGKRZSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.44, ALogP 5.01, HBA 6, HBD 2, PSA 103.27, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccccc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: OWVQXBNYYIYJCQ-LBPRGKRZSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.44, ALogP 5.01, HBA 6, HBD 2, PSA 103.27, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: HMTUYKXYSLVGDI-NSHDSACASA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cccc3Cl)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: SIMOVLXVNFYMQI-NSHDSACASA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 522.89, ALogP 5.66, HBA 6, HBD 2, PSA 103.27, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: CIPPBSIONMAVDW-NSHDSACASA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: IJOCSKCDBYPCIX-NSHDSACASA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 522.89, ALogP 5.66, HBA 6, HBD 2, PSA 103.27, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3Cl)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: FPWSVHYYCFRKSO-NSHDSACASA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 539.34, ALogP 6.17, HBA 6, HBD 2, PSA 103.27, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(F)c(F)c3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: BCCIICQGSQBPLH-NSHDSACASA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.43, ALogP 5.15, HBA 6, HBD 2, PSA 103.27, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3c(F)cc(F)cc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIKey: VSXBEFLLDLMWSD-JTQLQIEISA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 524.42, ALogP 5.28, HBA 6, HBD 2, PSA 103.27, QED 0.33
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: CGGSZBTXQJLOGP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.53, ALogP 3.98, HBA 7, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): Cc1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIKey: JKJROAPYAHIAJY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): FC(F)(F)c1nc(OC2CCN(Cc3cscn3)CC2)c2ccn(Cc3ccccc3)c2n1
InChIKey: MIQLGALOHDCCLT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): c1ccc(Cn2ncc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: JUSUTAPQEPWMEW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 406.52, ALogP 3.37, HBA 8, HBD 0, PSA 68.96, QED 0.49
Compound (SMILES): CC1(C)CN(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21
InChIKey: PZSZWWKYXIGFLI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.6, ALogP 4.27, HBA 7, HBD 0, PSA 54.38, QED 0.58
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21
InChIKey: WTQGKPCUKPVRSK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.58, ALogP 3.8, HBA 7, HBD 0, PSA 71.45, QED 0.57
Compound (SMILES): Fc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: SFDBYELGYJKPAZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: YFYKNWMQDGMNCV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.52, ALogP 4.12, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Clc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: JZGNUJUVVQHLMQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Clc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: WXZNLCQMGILZDR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.97, ALogP 4.63, HBA 7, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: GQJOVRAJLZZUTH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: BJWJWHANJDRZGO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIKey: GMNUDKNXDRQFJE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: UMLBPTKZCLVUIO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIKey: SSECJOYWYAMJRN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.52, ALogP 5, HBA 7, HBD 0, PSA 56.07, QED 0.39
Compound (SMILES): Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1F
InChIKey: NGNSDMCZYBVHJY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.51, ALogP 4.26, HBA 7, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): Fc1c(Cl)cccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: VNNYSEDDLCBJFP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.96, ALogP 4.77, HBA 7, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): Fc1c(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cccc1C(F)(F)F
InChIKey: HAYGNNHVUSBUBN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.51, ALogP 5.14, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): Fc1cccc(F)c1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIKey: KGXDTVHRHKTTQK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.51, ALogP 4.26, HBA 7, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): c1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cc1
InChIKey: BAOSULLFFBZYSX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.51, ALogP 4.52, HBA 5, HBD 0, PSA 43.18, QED 0.48
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5c[nH]cn5)CC4)ncnc32)cc1
InChIKey: IBHSWFYQKOGWGF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.48, ALogP 3.25, HBA 6, HBD 1, PSA 71.86, QED 0.55
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5ccn[nH]5)CC4)ncnc32)cc1
InChIKey: OSJJIKYRJDAQIS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.48, ALogP 3.25, HBA 6, HBD 1, PSA 71.86, QED 0.55
Compound (SMILES): Cn1cc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cn1
InChIKey: AWBDRWCQXNBJQB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.5, ALogP 3.26, HBA 7, HBD 0, PSA 61, QED 0.5
Compound (SMILES): Cc1nc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cs1
InChIKey: PFHPPXLJMQLSRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.55, ALogP 4.29, HBA 7, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): c1ccc(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)cc1
InChIKey: RFZHHXIXCJHZNR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.5, ALogP 3.92, HBA 6, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): Cc1cccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)n1
InChIKey: WOOZKYJTHJWUFV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)nc1
InChIKey: NSBIALIUYQEBEH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1ccnc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)c1
InChIKey: INMXDYHKDXGDPC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Cc1cccnc1CN1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1
InChIKey: TZUOZTCIJCIQGB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.53, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)n1
InChIKey: BMIXXIGEPMPTIS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)nc1
InChIKey: APNKIFBEFRZJNR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccnc1CN1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1
InChIKey: XKWUOIWEHZPVIB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1ccccc1Cn1ccc2c(OC3CCN(Cc4ccccn4)CC3)ncnc21
InChIKey: ZECJEHQTOHGKFP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.49, ALogP 4.06, HBA 6, HBD 0, PSA 56.07, QED 0.47
Compound (SMILES): Fc1cccc(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)c1F
InChIKey: PNUXVRFTINUPJH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.48, ALogP 4.2, HBA 6, HBD 0, PSA 56.07, QED 0.45
Compound (SMILES): Fc1c(Cl)cccc1Cn1ccc2c(OC3CCN(Cc4ccccn4)CC3)ncnc21
InChIKey: ORHZOFKXBXVQCM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.93, ALogP 4.71, HBA 6, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): Fc1c(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)cccc1C(F)(F)F
InChIKey: CVUSIJVOABHLEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at human NaV1.5 channel by patchXpress assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.49, ALogP 5.08, HBA 6, HBD 0, PSA 56.07, QED 0.36
Compound (SMILES): CC(C)n1ncc2cnc(Nc3cc(C(N)=O)n(C)c3)nc21
InChIKey: GIYOYGQGQYMCFG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 299.34, ALogP 1.59, HBA 7, HBD 2, PSA 103.65, QED 0.76
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC5(CC5)C4)c3n2)cc1C(N)=O
InChIKey: IOUPQNBCPLQNGI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.41, ALogP 2.51, HBA 7, HBD 2, PSA 103.65, QED 0.75
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4C5CC6CC(C5)CC4C6)c3n2)cc1C(N)=O
InChIKey: CCMSKNPVKGYHGE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.48, ALogP 3, HBA 7, HBD 2, PSA 103.65, QED 0.71
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@H]4CC[C@H]5CCC[C@H]54)c3n2)cc1C(N)=O
InChIKey: XEXXLSSPQTWUID-DFBGVHRSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.44, ALogP 2.76, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1C(N)=O
InChIKey: WFRNKIOQSRRDQF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.43, ALogP 2.9, HBA 7, HBD 2, PSA 103.65, QED 0.7
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC5(CC4)CC5)c3n2)cc1C(N)=O
InChIKey: DINLHKGZVRGQQO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.44, ALogP 2.9, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn(C4CCC(C)(C)CC4)c3n2)cc1C(N)=O
InChIKey: NKRSLISCOPHPJT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.46, ALogP 3.15, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(N)=O
InChIKey: MSGWNYXBVMCUNQ-DDFAGTSDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.39, ALogP 1.98, HBA 7, HBD 2, PSA 103.65, QED 0.76
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4CC[C@H]5CCC[C@H]54)c3n2)cc1C(N)=O
InChIKey: XEXXLSSPQTWUID-KCPJHIHWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.44, ALogP 2.76, HBA 7, HBD 2, PSA 103.65, QED 0.74
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: ZZFGCFQOWNBGHP-QXGSTGNESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.56, ALogP 2.57, HBA 8, HBD 1, PSA 101.18, QED 0.63
Compound (SMILES): CNC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: AKBNORYPCWJWFZ-QXGSTGNESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.55, ALogP 2.7, HBA 8, HBD 2, PSA 92.9, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: KLZCFIRMAFXIKI-ZXFNITATSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.51, ALogP 3.5, HBA 7, HBD 1, PSA 80.87, QED 0.72
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCCC1
InChIKey: YQEBSIBQRPFUBN-XOIINTDNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.48, ALogP 3.12, HBA 7, HBD 1, PSA 80.87, QED 0.74
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: KZDYTAXBOFTVGN-RMHZUWNSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.5, ALogP 1.97, HBA 8, HBD 2, PSA 123.96, QED 0.63
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CO
InChIKey: SYCRYYILCMOTOI-DACLVMHWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.51, ALogP 2.48, HBA 8, HBD 2, PSA 101.1, QED 0.66
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCCC1
InChIKey: QRDRCIWCMVIMHC-UDKICSLYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.61, ALogP 3.58, HBA 8, HBD 1, PSA 84.11, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: CPGPEVNIOCXOPN-QXGSTGNESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.53, ALogP 3.13, HBA 8, HBD 1, PSA 90.1, QED 0.64
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCOCC1
InChIKey: MBKBRIBQHFBRHO-UDKICSLYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.61, ALogP 2.82, HBA 9, HBD 1, PSA 93.34, QED 0.57
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CO
InChIKey: SYCRYYILCMOTOI-LTCOOKNTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.51, ALogP 2.48, HBA 8, HBD 2, PSA 101.1, QED 0.66
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cn1C
InChIKey: CPGPEVNIOCXOPN-WTLGNFPFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.53, ALogP 3.13, HBA 8, HBD 1, PSA 90.1, QED 0.64
Compound (SMILES): Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CN1CCOCC1
InChIKey: MBKBRIBQHFBRHO-GMQQQROESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.61, ALogP 2.82, HBA 9, HBD 1, PSA 93.34, QED 0.57
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QXPNJMHRUZCEAP-UXBSLASESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by Caliper mobility shift assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.39, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12.Cl
InChIKey: WXJMSVGWWYAGRR-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat adrenergic beta3 receptor expressed in DHB-11 CHO cells assessed as cAMP accumulation after 20 mins by scintillation proximity assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.62, ALogP 4.96, HBA 6, HBD 4, PSA 122.49, QED 0.19
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12.O=C(O)CCC(=O)O
InChIKey: VETOWAAOXIOBAQ-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation counting
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 524.62, ALogP 4.96, HBA 6, HBD 4, PSA 122.49, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(=O)c(O)co1
InChIKey: MQIRDWDCKACDRZ-DUXPYHPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.27, ALogP 1.83, HBA 7, HBD 1, PSA 95.2, QED 0.68
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCN)c2c1
InChIKey: AWPWSWALRFFFFR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.86, HBA 4, HBD 1, PSA 53.07, QED 0.79
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCN)c2c1
InChIKey: MDOYARWQQSWQJS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 3.25, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): COc1ccc2c3ccncc3n(CCCCN)c2c1
InChIKey: HVQPRPBQJAJWRM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.94, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): COc1ccc2c3ccnc(C(C)C)c3n(CCCCN)c2c1
InChIKey: JEMRYYAGGKBXIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 4.06, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): CCc1nccc2c3ccc(OC)cc3n(CCCCN)c12
InChIKey: OGCIUTNZBNCBON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.5, HBA 4, HBD 1, PSA 53.07, QED 0.71
Compound (SMILES): Cc1nccc2c3ccc(O)cc3n(CCCCN)c12
InChIKey: XFJGBZMERWQDBJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.94, HBA 4, HBD 2, PSA 64.07, QED 0.72
Compound (SMILES): Cc1nccc2c3ccc(F)cc3n(CCCCN)c12
InChIKey: NPWLNSLBUISHMA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.34, ALogP 3.38, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): Cc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCCN)c12
InChIKey: RIYODNJHOSJJLJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.46, ALogP 2.61, HBA 5, HBD 2, PSA 90.01, QED 0.67
Compound (SMILES): Cc1nccc2c3ccc(OC(C)(C)C)cc3n(CCCCN)c12
InChIKey: IPTQACFMCXUXER-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.46, ALogP 4.41, HBA 4, HBD 1, PSA 53.07, QED 0.71
Compound (SMILES): COc1cccc2c1c1ccnc(C)c1n2CCCCN
InChIKey: FEWMHJQJZPACNP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 283.37, ALogP 3.25, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c1ccnc(C)c1n2CCCCN
InChIKey: FKANGTJBYLHVMQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 283.38, ALogP 3.25, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): COc1cccc2c3ccnc(C)c3n(CCCCN)c12
InChIKey: VXDUTCPSYSDXLA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.25, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): Cc1nccc2c3cc4c(cc3n(CCCCN)c12)OCO4
InChIKey: LGWCTYRTABVWOH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 297.36, ALogP 2.97, HBA 5, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCN)c2c1Cl
InChIKey: LORKEEHZMNRSDL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.82, ALogP 3.9, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): CNCCCCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: XPFNENBYZKVRBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.51, HBA 4, HBD 1, PSA 39.08, QED 0.71
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCN(C)C)c2c1
InChIKey: VHNUNRTXGXLCOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 3.85, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): COc1ccc2c3ccnc(C(F)(F)F)c3n(CCCCN)c2c1
InChIKey: JVBWXORXTBDUMH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 337.35, ALogP 3.96, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): NCCCCn1c2cc(O)ccc2c2ccnc(C(F)(F)F)c21
InChIKey: ZJHOWXOGPROKKN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human N-terminal GST-tagged DYRK2 expressed in baculovirus using DYRKtide-F as substrate assessed as inhibition of [33P] incorporation into substrate using [gamma33P]ATP after 10 mins by liquid scintillation counting
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.32, ALogP 3.65, HBA 4, HBD 2, PSA 64.07, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: IWMCPJZTADUIFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant expressed in HEK293 cells using nictide and ATP as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 570.7, ALogP 3.44, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)CC1
InChIKey: HYKWTHIUHHHQTM-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.52, ALogP 5.21, HBA 5, HBD 2, PSA 92.18, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCc4ccccc4)s3)cc2)CC1
InChIKey: PHAMXVFJWGFKSJ-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 449.58, ALogP 5.32, HBA 5, HBD 2, PSA 92.18, QED 0.49
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(COc4ccccc4)s3)cc2)CC1
InChIKey: YDJRWVRSKQGNRJ-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.55, ALogP 5.12, HBA 6, HBD 2, PSA 101.41, QED 0.49
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCC4CCCC4)s3)cc2)CC1
InChIKey: SNSDPPUMYZIVMV-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.6, ALogP 5.66, HBA 5, HBD 2, PSA 92.18, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCC4CCC4)s3)cc2)CC1
InChIKey: XCWQFYLXIHDCMO-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 427.57, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.6
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CC4CCCC4)s3)cc2)CC1
InChIKey: FIHMHFWDNOKGOO-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 427.57, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.63
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCc4ccc(F)cc4)s3)cc2)CC1
InChIKey: ARFRDGVIZYQWQH-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 467.57, ALogP 5.46, HBA 5, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCCc4ccc(F)cc4)s3)cc2)CC1
InChIKey: RHDSRTWMNQPWDV-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 481.59, ALogP 5.85, HBA 5, HBD 2, PSA 92.18, QED 0.4
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(COc4ccc(F)cc4)s3)cc2)CC1
InChIKey: XXUMOZOILRWXFV-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.54, ALogP 5.26, HBA 6, HBD 2, PSA 101.41, QED 0.47
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: FFAGIZKANBRXFO-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.55, ALogP 5.13, HBA 5, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)s2)cc1
InChIKey: HJGQMWSRFIZTNM-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.58, ALogP 5.14, HBA 6, HBD 2, PSA 101.41, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccc(F)cc4)s3)cc2)CC1
InChIKey: RYFDRGQHYHFAMS-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.54, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4cccc(F)c4)s3)cc2)CC1
InChIKey: WKPHNUFDRYZCGX-JCNLHEQBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.54, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4F)s3)cc2)CC1
InChIKey: DBKHBTHNEDTXCA-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 453.54, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4cccc(Cl)c4)s3)cc2)CC1
InChIKey: KNWHYPLQTMAAAG-JCNLHEQBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.99, ALogP 5.78, HBA 5, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nnc(Cc4ccccc4)s3)cc2)cc1)C(=O)O
InChIKey: OSXIQEPXWCPZJK-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.6, ALogP 5.38, HBA 6, HBD 3, PSA 104.21, QED 0.29