lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: FXQROPSWMDCKSN-GMTJZYHLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 654.08, ALogP 5.37, HBA 8, HBD 1, PSA 156, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccc(Cl)cc1Cl
InChIKey: NVCJOKMKSQXMIZ-PASBQLHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 701.87, ALogP 8.16, HBA 4, HBD 1, PSA 69.72, QED 0.28
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3cc(Cl)ccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: KPQUHTNSXKRNNN-HUPMBETNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 592.14, ALogP 6.17, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccc(Cl)cc1
InChIKey: UFZCTLXXZCRXSR-CALHOEHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 632.98, ALogP 6.86, HBA 4, HBD 1, PSA 69.72, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccc(F)cc1
InChIKey: LYOMGBOTTCNJOL-CALHOEHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 22320 nM (pChEMBL 4.650000095367432)
Descriptors: MW 600.07, ALogP 5.83, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: FSENSIQKQXFHBB-FTPWCCPUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.62, ALogP 3.66, HBA 7, HBD 1, PSA 126.65, QED 0.33
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)C(=O)c1nc2ccccc2o1
InChIKey: COPOVXUTXSVAAO-FTPWCCPUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.67, ALogP 3.93, HBA 7, HBD 1, PSA 126.65, QED 0.42
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccc(Cl)c1)C(=O)c1nc2ccccc2o1
InChIKey: RULUECXXKCVCPR-FTPWCCPUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.06, ALogP 4.32, HBA 7, HBD 1, PSA 126.65, QED 0.31
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccc(-c2ccccc2)cc1)C(=O)c1nc2ccccc2o1
InChIKey: BYZMQZRNSPONGN-YPXYZIOHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.72, ALogP 5.33, HBA 7, HBD 1, PSA 126.65, QED 0.22
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: LWCCEQKYCZQPRK-HBFSDRIKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by fluorescence detection method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.55, ALogP 2.37, HBA 7, HBD 1, PSA 126.65, QED 0.51
Compound (SMILES): COC(=S)[S-].[K+]
InChIKey: PEEXCRJDFUVJRT-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 108.19, ALogP 0.85, HBA 2, HBD 1, PSA 9.23, QED 0.36
Compound (SMILES): CCOC(=S)[S-].[K+]
InChIKey: JCBJVAJGLKENNC-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 122.21, ALogP 1.24, HBA 2, HBD 1, PSA 9.23, QED 0.41
Compound (SMILES): CC(C)OC(=S)[S-].[K+]
InChIKey: ZMWBGRXFDPJFGC-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 136.24, ALogP 1.63, HBA 2, HBD 1, PSA 9.23, QED 0.43
Compound (SMILES): CC(C)CCOC(=S)[S-].[K+]
InChIKey: CMXOFNZFIJEFDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 164.3, ALogP 2.26, HBA 2, HBD 1, PSA 9.23, QED 0.51
Compound (SMILES): CCCCCOC(=S)[S-].[K+]
InChIKey: YIBBMDDEXKBIAM-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 164.29, ALogP 2.41, HBA 2, HBD 1, PSA 9.23, QED 0.39
Compound (SMILES): CCCCCCCCOC(=S)[S-].[K+]
InChIKey: YEEBCCODSASHMM-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 206.38, ALogP 3.58, HBA 2, HBD 1, PSA 9.23, QED 0.39
Compound (SMILES): S=C([S-])OC1CCCC1.[K+]
InChIKey: TVLAOGVTDQGZIV-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 162.28, ALogP 2.16, HBA 2, HBD 1, PSA 9.23, QED 0.47
Compound (SMILES): S=C([S-])OC1CCCCC1.[K+]
InChIKey: GZFUTXWXSUUNAK-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 176.31, ALogP 2.55, HBA 2, HBD 1, PSA 9.23, QED 0.49
Compound (SMILES): CN(C)CCOC(=S)[S-].[K+]
InChIKey: NMHBSPSUDFTAHT-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 165.28, ALogP 0.78, HBA 3, HBD 1, PSA 12.47, QED 0.49
Compound (SMILES): CN(C)CCOCCOC(=S)[S-].[K+]
InChIKey: LIIWJTHPKCFPDS-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 209.34, ALogP 0.8, HBA 4, HBD 1, PSA 21.7, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOC(=S)[S-].[K+]
InChIKey: CPBNELDTPDSAFX-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 265.4, ALogP 2.52, HBA 4, HBD 2, PSA 47.56, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOC(=S)[S-].[K+]
InChIKey: UCMIGRQJOWRCRA-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.45, ALogP 3.3, HBA 4, HBD 2, PSA 47.56, QED 0.43
Compound (SMILES): S=C([S-])OCc1ccccc1.[K+]
InChIKey: NIONVQFBKDTMHR-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 184.29, ALogP 2.42, HBA 2, HBD 1, PSA 9.23, QED 0.56
Compound (SMILES): S=C([S-])OCC(c1ccccc1)c1ccccc1.[K+]
InChIKey: QGXOTXNKZBHCAR-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 274.41, ALogP 4.05, HBA 2, HBD 1, PSA 9.23, QED 0.67
Compound (SMILES): S=C([S-])OCCc1ccccn1.[K+]
InChIKey: BQNGLPMWFRUZBU-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 199.3, ALogP 1.86, HBA 3, HBD 1, PSA 22.12, QED 0.59
Compound (SMILES): S=C([S-])OCC12CC3CC(CC(C3)C1)C2.[K+]
InChIKey: LNVDABQXFDBQMC-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 242.41, ALogP 3.43, HBA 2, HBD 1, PSA 9.23, QED 0.59
Compound (SMILES): S=C([S-])OCCC12CC3CC(CC(C3)C1)C2.[K+]
InChIKey: PBCOCTJODCDUPP-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 256.44, ALogP 3.82, HBA 2, HBD 1, PSA 9.23, QED 0.61
Compound (SMILES): S=C([S-])SCc1ccccc1.[K+]
InChIKey: CFGOTYXJWPVDSC-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 200.35, ALogP 3.13, HBA 2, HBD 1, PSA 0, QED 0.58
Compound (SMILES): N#CNC(=S)[S-].[K+]
InChIKey: LPNIUJIIVRLXBT-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 118.19, ALogP 0.27, HBA 2, HBD 2, PSA 35.82, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O
InChIKey: CQBHSRLUQDYPBU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.3, ALogP 0.82, HBA 5, HBD 2, PSA 114.53, QED 0.69
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIKey: VWPIHGHCEVEOCF-MSPXDCNVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.43, ALogP 1.72, HBA 8, HBD 1, PSA 111.66, QED 0.25
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIKey: UELPQYXGRIZTHA-XSEBJXQCSA-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 = 15860 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.46, ALogP 1.76, HBA 8, HBD 1, PSA 111.66, QED 0.24
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/CO)C[C@H](O)/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12
InChIKey: ITNBCDHJIVJLJO-OQESSQTCSA-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 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.46, ALogP 0.37, HBA 10, HBD 2, PSA 145.66, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C/[C@@]1(C)O[C@H]21
InChIKey: OHHDXIRXYVPFMP-OTLBAFLESA-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.45, ALogP 0.93, HBA 10, HBD 0, PSA 130.26, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)(O)C(C)O)[C@@H]12
InChIKey: WKVRXCYBZOWRLM-CMVWZTJQSA-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 = 21370 nM (pChEMBL 4.670000076293945)
Descriptors: MW 466.48, ALogP 0.9, HBA 10, HBD 2, PSA 145.66, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12
InChIKey: JIEVJXRUYDZFTD-CVQTXJQTSA-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 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.47, ALogP 1.94, HBA 9, HBD 0, PSA 117.73, QED 0.21
Compound (SMILES): C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(C)C)C[C@@]2(C)OC1=CC2=O
InChIKey: HKQSOGUZSSFJSM-GTACMHHNSA-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 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 346.38, ALogP 2.24, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12
InChIKey: FDLLEBFMOIHMNM-GTACMHHNSA-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.36, ALogP 2.16, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12
InChIKey: RBRPTFMVULVGIC-MDKNCZOUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.59, HBA 3, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(/C=C/C(C)=O)O[C@@H]3C[C@H]12
InChIKey: NGAVJIMZMAIVPV-ODTBHIJQSA-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 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 262.31, ALogP 1.8, HBA 4, HBD 0, PSA 55.9, QED 0.43
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(O[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@H]14
InChIKey: BGZGKGJBTWDZQU-PKNRYQKPSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.58, ALogP 2.94, HBA 8, HBD 1, PSA 116.2, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(O[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)[C@]2(/C=C/C(C)=O)O[C@@H]2C[C@H]14
InChIKey: SWQFFFCGVOKUSC-HTWMNQKCSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.58, ALogP 2.15, HBA 9, HBD 1, PSA 128.73, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](OC(C)=O)CC(=C)[C@@H]3C[C@H]12
InChIKey: QPWCHXDSBJOZCP-LVNYTYFRSA-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 = 22080 nM (pChEMBL 4.659999847412109)
Descriptors: MW 290.36, ALogP 2.78, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C[C@H](C)C3=C[C@H]12
InChIKey: DSTJGYCTYZXZNH-DGFVYPATSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.42, HBA 3, HBD 0, PSA 43.37, QED 0.37
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 = 13430 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 = 8390 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 = 23330 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 = 33640 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 = 12160 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 = 4730 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 = 12970 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 = 32260 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.38, ALogP 1.13, HBA 7, HBD 1, PSA 99.13, QED 0.45
Compound (SMILES): [18F]c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1
InChIKey: LZNSXAAOXCUXIS-GKTGUEEDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 288.33, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O
InChIKey: GZLUSHWHRPZJDJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) expressed in Escherichia coli using biotinylated APP swidesh mutant as substrate incubated for 20 mins prior to substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) expressed in Escherichia coli using biotinylated APP swidesh mutant as substrate incubated for 20 mins prior to substrate addition measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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)c(F)c1
InChIKey: ZBPGILZGNLFHOC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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)c1cc(F)cc(F)c1
InChIKey: DAKDDXUSLPNQJJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of Arg (unknown origin)
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 230.65, ALogP 2.73, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1
InChIKey: IHHAFBJIDYEHKN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 302.34, ALogP 3.4, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
InChIKey: XLSPYLMTRXPYKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck (unknown origin)
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 408.42, ALogP 3.86, HBA 6, HBD 3, PSA 112.66, QED 0.39
Compound (SMILES): CC(=O)/C(=C(\N)c1ccco1)c1ccccc1
InChIKey: PZJGMCDQRUFQDN-BUHFOSPRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr 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): 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 arachidonic acid-induced TXB2 formation incubated for 5 mins prior to arachidonic acid challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 arachidonic acid-induced TXB2 formation incubated for 5 mins prior to arachidonic acid challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 arachidonic acid-induced TXB2 formation incubated for 5 mins prior to arachidonic acid challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr 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 arachidonic acid-induced TXB2 formation incubated for 5 mins prior to arachidonic acid challenge measured for 5 mins by aggregometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr 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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D 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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D 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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D 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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
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-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 336.82, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.75