lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@@H](OC(=O)CC3(C)OC3C)C[C@@H]12
InChIKey: WQJHDMOHRMVSTC-CJVDFEIASA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 13427.65 nM (pChEMBL 4.869999885559082)
Descriptors: MW 376.45, ALogP 2.85, HBA 6, HBD 0, PSA 77.66, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIKey: ODYJJNFWFYUXSS-SOZNHUOKSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 8394.6 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.36, ALogP 2.3, HBA 5, HBD 0, PSA 65.13, QED 0.32
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)C(=O)C/C=C(\C)CC[C@@H]12
InChIKey: WBBCIKNHTYTDRA-YYYMEZEWSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 23334.58 nM (pChEMBL 4.630000114440918)
Descriptors: MW 248.32, ALogP 2.81, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(CO)C[C@@H](OC(=O)C3(C)OC3C)[C@@H]12
InChIKey: SRCUUILUHHZYDO-HEMHXPGDSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 33651.16 nM (pChEMBL 4.46999979019165)
Descriptors: MW 378.42, ALogP 1.43, HBA 7, HBD 1, PSA 97.89, QED 0.34
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)C3(C)OC3C)[C@@H]12
InChIKey: FAUMCPFTDXKTHJ-MVVKUPJXSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 12161.86 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.46, ALogP 2, HBA 8, HBD 0, PSA 103.96, QED 0.22
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C/C=C(\C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIKey: QFINJHBXXJQKPB-YVRWQVCISA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 4731.51 nM (pChEMBL 5.329999923706055)
Descriptors: MW 346.42, ALogP 3.01, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
InChIKey: ZXJZGYQBAFUERW-BRLYISDVSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 12971.79 nM (pChEMBL 4.889999866485596)
Descriptors: MW 408.45, ALogP 1.95, HBA 8, HBD 0, PSA 105.2, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)C[C@H]12
InChIKey: MKEUEUUTTBUCBV-DYJGYBKXSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 32284.94 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.41, ALogP 2.4, HBA 6, HBD 0, PSA 78.9, QED 0.43
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(OC(C)=O)C[C@H]12
InChIKey: XUKALFGLKSNDRK-MTCHRYQKSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.38, ALogP 1.13, HBA 7, HBD 1, PSA 99.13, QED 0.45
Compound (SMILES): Fc1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1
InChIKey: LZNSXAAOXCUXIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin)
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 288.33, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): [18F]c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1
InChIKey: LZNSXAAOXCUXIS-GKTGUEEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin)
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 288.33, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN2CCC1CC2
InChIKey: VSOWCIMCDKXVRC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A-585539 from rat brain alpha7 nAChR by scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 364.37, ALogP 3.89, HBA 3, HBD 0, PSA 36.69, QED 0.81
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccsc2)C(=O)O)=N1
InChIKey: OXBIDUINFHVPAR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.88, ALogP 3.77, HBA 4, HBD 2, PSA 61.69, QED 0.87
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2Br)C(=O)O)=N1
InChIKey: LZMNPXMCRBRYAN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 441.78, ALogP 4.53, HBA 4, HBD 2, PSA 61.69, QED 0.73
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccsc2Br)C(=O)O)=N1
InChIKey: XAIGXXBVAAGPCS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 441.78, ALogP 4.53, HBA 4, HBD 2, PSA 61.69, QED 0.73
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2sccc2Br)C(=O)O)=N1
InChIKey: WEJZTPYFSSZMKE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 441.78, ALogP 4.53, HBA 4, HBD 2, PSA 61.69, QED 0.73
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ccncc2)C(=O)O)=N1
InChIKey: SVIKQLFUAYPCLK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 439.97, ALogP 4.83, HBA 5, HBD 2, PSA 74.58, QED 0.6
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ncco2)C(=O)O)=N1
InChIKey: ZEJNQUIGUGMNSK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.93, ALogP 4.42, HBA 6, HBD 2, PSA 87.72, QED 0.63
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cc[nH]n2)C(=O)O)=N1
InChIKey: AJLMEBVBHHQLGT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.95, ALogP 4.16, HBA 5, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)O)=N1
InChIKey: ASNJXTHXWLJRAC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.95, ALogP 4.16, HBA 5, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Cn1cc(-c2cscc2CC(NC2=NC(C)(C)Cc3cc(Cl)ccc32)C(=O)O)cn1
InChIKey: XMEXRVHVRQQFAQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.97, ALogP 4.17, HBA 6, HBD 2, PSA 79.51, QED 0.62
Compound (SMILES): CCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O
InChIKey: HZAJIGYQQWAXJJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.94, ALogP 4.33, HBA 4, HBD 2, PSA 61.69, QED 0.8
Compound (SMILES): CCCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O
InChIKey: SFUUSYIYAKSHRW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.96, ALogP 4.72, HBA 4, HBD 2, PSA 61.69, QED 0.73
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2CCC2CC2)C(=O)O)=N1
InChIKey: RZALDCZGUSABQT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431, ALogP 5.11, HBA 4, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2C2CC2)C(=O)O)=N1
InChIKey: OZBUXWOUSGHJPH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 402.95, ALogP 4.65, HBA 4, HBD 2, PSA 61.69, QED 0.76
Compound (SMILES): C#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O
InChIKey: DBCNRIMRHOEKJO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.9, ALogP 3.75, HBA 4, HBD 2, PSA 61.69, QED 0.79
Compound (SMILES): CC#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O
InChIKey: SBFGIWQXDBDDCU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.93, ALogP 4.14, HBA 4, HBD 2, PSA 61.69, QED 0.76
Compound (SMILES): CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O
InChIKey: GZLUSHWHRPZJDJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) after 110 mins by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.03, ALogP 5.11, HBA 5, HBD 3, PSA 90.37, QED 0.45
Compound (SMILES): CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)c1nccc(=O)[nH]1
InChIKey: VZGLRGZNIAWDHX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin) after 110 mins by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.09, ALogP 5.48, HBA 6, HBD 3, PSA 98.82, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1F
InChIKey: MHBFJQBMIDGZOZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.44, ALogP 5.21, HBA 4, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1C(F)(F)F
InChIKey: GHXCSPGXRVESNT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.44, ALogP 6.09, HBA 4, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(F)c1
InChIKey: CNDJXGSDDHGEBJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.44, ALogP 5.21, HBA 4, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Nc3ccnc4[nH]c(=O)c5ccccc5c34)cc2)cc1
InChIKey: UANPKXDLMMRBAX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.47, ALogP 5.38, HBA 4, HBD 3, PSA 86.88, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1
InChIKey: GZEGBHAXGLPTQY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.44, ALogP 5.21, HBA 4, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: YZSQQCSTOBVGNF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.44, ALogP 6.09, HBA 4, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(F)c1F
InChIKey: VKXOHXJUQSDMJO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 442.43, ALogP 5.35, HBA 4, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1F
InChIKey: BPQKNCMYCHBDMJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.43, ALogP 5.35, HBA 4, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1c(F)cccc1F
InChIKey: SBCKWBIUBYZDRL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.43, ALogP 5.35, HBA 4, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)c(F)c1
InChIKey: ZBPGILZGNLFHOC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 442.43, ALogP 5.35, HBA 4, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cc(F)cc(F)c1
InChIKey: DAKDDXUSLPNQJJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 442.43, ALogP 5.35, HBA 4, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1C(F)(F)F
InChIKey: XISIJMIPHPQCQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of Blk (unknown origin)
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 492.43, ALogP 6.23, HBA 4, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(C(F)(F)F)c1F
InChIKey: WPASUZBJIGBQSX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.43, ALogP 6.23, HBA 4, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(C(F)(F)F)cc1F
InChIKey: ATLTVHRPWMFWKI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.43, ALogP 6.23, HBA 4, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIKey: ZJWOUSIEGRLZGU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.43, ALogP 6.23, HBA 4, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): COc1cccc(F)c1C(=O)Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1
InChIKey: SVXYIHAHZMQVBU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.46, ALogP 5.22, HBA 5, HBD 3, PSA 96.11, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1
InChIKey: QZEWXOZPGITETL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.47, ALogP 5.08, HBA 5, HBD 3, PSA 96.11, QED 0.33
Compound (SMILES): O=c1[nH]c2nccc(Cl)c2c2ccccc12
InChIKey: CJXHWGOMJRWEGM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 230.65, ALogP 2.73, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): Nc1ccnc2[nH]c(=O)c3ccccc3c12
InChIKey: CHZAQVIQFADGJA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 211.22, ALogP 1.66, HBA 3, HBD 2, PSA 71.77, QED 0.56
Compound (SMILES): O=c1[nH]c2nccc(Nc3ccccc3)c2c2ccccc12
InChIKey: ONKLLWFAONHNLU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 287.32, ALogP 3.82, HBA 3, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1
InChIKey: IHHAFBJIDYEHKN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 302.34, ALogP 3.4, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): CNc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1
InChIKey: SQVGIBXTRLFNOR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 316.36, ALogP 3.86, HBA 4, HBD 3, PSA 69.81, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
InChIKey: XLSPYLMTRXPYKY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B in human MIAPaCa2 cells assessed as reduction of phosphorylation of histone H3
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.45, ALogP 5.07, HBA 4, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cn1)c1ccccc1
InChIKey: JALSZBXKSDMYIN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.43, ALogP 4.47, HBA 5, HBD 3, PSA 99.77, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)nc1)c1ccccc1
InChIKey: RESQIOFIUHXDCZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.43, ALogP 4.47, HBA 5, HBD 3, PSA 99.77, QED 0.38
Compound (SMILES): O=C(Nc1ncc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cn1)c1ccccc1
InChIKey: YQONVVWDOUUEGH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.42, ALogP 3.86, HBA 6, HBD 3, PSA 112.66, QED 0.39
Compound (SMILES): CN(C)[C@@H]1CCN(Cc2nnc(Cn3c(SCc4ccc(F)cc4)nc(=O)c4c3CCC4)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIKey: XHHCPYSOQBLWBI-WJOKGBTCSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 717.84, ALogP 6.67, HBA 9, HBD 0, PSA 72.08, QED 0.09
Compound (SMILES): CC(=O)/C(=C(\N)c1ccco1)c1ccccc1
InChIKey: PZJGMCDQRUFQDN-BUHFOSPRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.7, HBA 3, HBD 1, PSA 56.23, QED 0.82
Compound (SMILES): Cc1onc(-c2cccc(Cl)c2)c1-c1ccccc1
InChIKey: FQTXOEJFNAEMRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 269.73, ALogP 4.97, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1-c1ccccc1
InChIKey: YUSDGTLMDWWCOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 269.73, ALogP 4.97, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): FC(F)(F)c1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: PAJDTRQTUSXNOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of collagen-induced TXB2 formation incubated for 5 mins prior to collagen challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.66, ALogP 5.27, HBA 3, HBD 0, PSA 39.17, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1F
InChIKey: BGOVOFKQWOWYIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.68, ALogP 4.7, HBA 3, HBD 0, PSA 39.17, QED 0.68
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccc(F)cc1
InChIKey: HKYOEFBHYOKXNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 277.68, ALogP 4.7, HBA 3, HBD 0, PSA 39.17, QED 0.68
Compound (SMILES): Cc1ccc(-c2noc(C)c2-c2ccccc2)o1
InChIKey: SXNVEZCCWFOWDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of collagen-induced TXB2 formation incubated for 5 mins prior to collagen challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 239.27, ALogP 4.22, HBA 3, HBD 0, PSA 39.17, QED 0.67
Compound (SMILES): O=C(O)c1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: CYVLZQFQWSRIKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.67, ALogP 3.95, HBA 4, HBD 1, PSA 76.47, QED 0.79
Compound (SMILES): COC(=O)c1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: IDSIKSBJODVQQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.7, ALogP 4.04, HBA 5, HBD 0, PSA 65.47, QED 0.68
Compound (SMILES): OCc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: BHEBXCRPZLSIDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.69, ALogP 3.75, HBA 4, HBD 1, PSA 59.4, QED 0.79
Compound (SMILES): CC(=O)OCc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: QHXHUHXSKMAPFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of collagen-induced TXB2 formation incubated for 5 mins prior to collagen challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.73, ALogP 4.32, HBA 5, HBD 0, PSA 65.47, QED 0.67
Compound (SMILES): O=C(OCCCN1CCOCC1)c1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: JCAMPPWDUBXTRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.86, ALogP 4.13, HBA 7, HBD 0, PSA 77.94, QED 0.42
Compound (SMILES): O=C(OCCCO[N+](=O)[O-])c1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: FOOODYSAUYEUSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.75, ALogP 4.01, HBA 8, HBD 0, PSA 117.84, QED 0.24
Compound (SMILES): Cc1onc(-c2ccco2)c1-c1ccccc1
InChIKey: KXQLLEQKHARGDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 = 20440 nM (pChEMBL 4.690000057220459)
Descriptors: MW 225.25, ALogP 3.91, HBA 3, HBD 0, PSA 39.17, QED 0.66
Compound (SMILES): Cc1onc(C2CCCO2)c1-c1ccccc1
InChIKey: OKEGSNSUTGIFHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.28, ALogP 3.5, HBA 3, HBD 0, PSA 35.26, QED 0.79
Compound (SMILES): Cc1onc(-c2ccc(Br)o2)c1-c1ccccc1
InChIKey: JHMGVWICIJTVHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of collagen-induced TXB2 formation incubated for 5 mins prior to collagen challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 304.14, ALogP 4.67, HBA 3, HBD 0, PSA 39.17, QED 0.69
Compound (SMILES): COC(=O)c1c(-c2ccc(Cl)o2)noc1-c1ccccc1
InChIKey: FVAKMMKQVZFNNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.7, ALogP 4.04, HBA 5, HBD 0, PSA 65.47, QED 0.68
Compound (SMILES): O=C(O)c1c(-c2ccc(Cl)o2)noc1-c1ccccc1
InChIKey: XHYCYNYPPBWDJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.67, ALogP 3.95, HBA 4, HBD 1, PSA 76.47, QED 0.79
Compound (SMILES): O=C(O)c1c(-c2ccccc2)noc1-c1ccccc1
InChIKey: MAUKTWCZFUFRHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 3.71, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CC(=O)/C(=C(\N)c1ccc(Cl)o1)c1ccccc1
InChIKey: JJIDZKMUUFCXBZ-BUHFOSPRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 level by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.71, ALogP 3.35, HBA 3, HBD 1, PSA 56.23, QED 0.86
Compound (SMILES): C[C@@H]1[C@@H](N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: SHIWYZPUXXEVIX-DHXZDTOLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.92, ALogP 4.13, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): COC(=O)C1(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)CCCC1
InChIKey: MBFDPKDUVMZYND-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 392.84, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(=O)OCC1(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)CCCC1
InChIKey: NDCKANYNIKLPRI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 406.87, ALogP 2.94, HBA 5, HBD 0, PSA 83.99, QED 0.54
Compound (SMILES): CC(C)C(=O)OCC1(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)CCCC1
InChIKey: WVZGIBNKFSHXFP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 434.92, ALogP 3.58, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: GSTUJNXTXYWKKT-FQEVSTJZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 469.93, ALogP 3.47, HBA 5, HBD 0, PSA 87.23, QED 0.6
Compound (SMILES): O=C1CC(=O)N([C@H]2CCNC2)C(=O)N1CCc1cccc(Cl)c1
InChIKey: WCCAYVRPEVXFAI-ZDUSSCGKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.79, ALogP 1.43, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): CC(C)OC(=O)[C@H]1CC[C@@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: JGZNJBOZWVRDIN-DOTOQJQBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 420.89, ALogP 3.18, HBA 5, HBD 0, PSA 83.99, QED 0.52
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: AIPRKMQHUFVEPR-GXTWGEPZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.81, ALogP 2.32, HBA 4, HBD 1, PSA 94.99, QED 0.79
Compound (SMILES): O=C(OCCc1cccc(F)c1)[C@H]1CC[C@@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: MXDYXHKBYFGBDF-SIKLNZKXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.95, ALogP 4.16, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): O=C1CC(=O)N([C@H]2CCC[C@@H]2O)C(=O)N1CCc1cccc(Cl)c1
InChIKey: AFSYFLRSPIQRJM-KBPBESRZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.8, ALogP 1.98, HBA 4, HBD 1, PSA 77.92, QED 0.84
Compound (SMILES): CO[C@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: OKRMRZDQZISBQO-GJZGRUSLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 364.83, ALogP 2.63, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CC(=O)O[C@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: SYLGZJOGNOSQOG-HOTGVXAUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 392.84, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(=O)O[C@@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: SYLGZJOGNOSQOG-JKSUJKDBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 392.84, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CCOC(=O)[C@@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: QBHJBHMAMJWCMO-CVEARBPZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.87, ALogP 2.8, HBA 5, HBD 0, PSA 83.99, QED 0.54
Compound (SMILES): CC(C)C(=O)O[C@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JLAHWZZOAVJSBQ-IRXDYDNUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 420.89, ALogP 3.18, HBA 5, HBD 0, PSA 83.99, QED 0.52
Compound (SMILES): CCC(CC)N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: VOCWMPONAVHRBP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 336.82, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): C[C@@H]1[C@@H](C)CC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: GOKWVLYEOGXUSX-ZENOOKHLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 362.86, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: QJIHVGRFBLLOPU-MRXNPFEDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 4.98, HBA 3, HBD 0, PSA 57.69, QED 0.55
Compound (SMILES): O=C1CC(=O)N(C2CCCc3ccccc32)C(=O)N1C1CCCC1
InChIKey: DBKHVWDCZUKKDQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 3.19, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C1CC(=O)N(C2CCc3ccccc32)C(=O)N1C1CCCC1
InChIKey: KLTKEDUORSJFDN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 312.37, ALogP 2.8, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C1CC(=O)N(C2Cc3ccccc3C2)C(=O)N1C1CCCC1
InChIKey: NZYFKJFHWYTTTJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 312.37, ALogP 2.28, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1C(=O)CC(=O)N(C2CCCC2)C1=O
InChIKey: FAVQHQUCWSUTEZ-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.42, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BPHFQSNAQYOYJQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.3, ALogP 3.33, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1Cc1cccc(Cl)c1
InChIKey: PXNPRJOAPOHOEK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 320.78, ALogP 2.96, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1Cc1ccc(Cl)cc1
InChIKey: OXLYCPCAMUWCIZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 320.78, ALogP 2.96, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCCc1ccccc1
InChIKey: IWIDIGPEACEUGY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.39, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1cc(Cl)cc(Cl)c1
InChIKey: LEOTXLHTVJACEL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.25, ALogP 3.66, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: FPWZHDSSYQQWJI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.25, ALogP 3.66, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MSWVJSGZYLTDHF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.35, ALogP 4.39, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): CC(C)c1ccc(CCN2C(=O)CC(=O)N(C3CCCC3)C2=O)cc1
InChIKey: BYJJEOBZDXNGCB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 342.44, ALogP 3.48, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CC(c1ccccc1)c1ccccc1
InChIKey: VRTMCLSXDVZSAW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 376.46, ALogP 3.94, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: BABHPHWGFSVHQU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.48, ALogP 4.33, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1ccc(-c2ccccc2)cc1
InChIKey: UYXCBAGDHXGDBK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 376.46, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1ccc(OCc2ccccc2)cc1
InChIKey: QHTVPNZLHWSHMS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 406.48, ALogP 3.93, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)N1C(=O)CC(=O)N(C2CCCC2)C1=O
InChIKey: FUQYXCZINJLBFV-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 1.89, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)N1C(=O)CC(=O)N(C2CCCC2)C1=O
InChIKey: FUQYXCZINJLBFV-OAHLLOKOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.39, ALogP 1.89, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): COC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)CC(=O)N(C2CCCC2)C1=O
InChIKey: OCKZAMMZTWPTKQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 392.84, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CC1(c2ccc(Cl)cc2)CC1
InChIKey: RJFJGFJKAKRSNX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.84, ALogP 3.5, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(CN1C(=O)CC(=O)N(C2CCCC2)C1=O)c1cccc(Cl)c1
InChIKey: WMPUQAUODFPTRQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 348.83, ALogP 3.57, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC(C)(CN1C(=O)CC(=O)N(C2CCCC2)C1=O)c1cccc(Cl)c1
InChIKey: NCMWKCBRKVEZIW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.86, ALogP 3.74, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(C)(CN1C(=O)CC(=O)N(C2CCCC2)C1=O)c1cccc(C(F)(F)F)c1
InChIKey: OKBLELHWHJNDFF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.41, ALogP 4.11, HBA 3, HBD 0, PSA 57.69, QED 0.72