lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Br)cc3F)ncnc12
InChIKey: GCXNRWRHCTWYFW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 404.26, ALogP 5.5, HBA 5, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)c(F)c1
InChIKey: PZBGETXKTIOCSO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(C#N)cc3)ncnc12
InChIKey: RSGHKFIXZUHUCR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 332.39, ALogP 4.47, HBA 6, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: XLIUUCWGMKPXEI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 5.62, HBA 5, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIKey: TYTDTDTVRLSINR-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.37, ALogP 1.92, HBA 6, HBD 0, PSA 82.14, QED 0.41
Compound (SMILES): C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIKey: MRHGGBXQWVAKGT-HIFRSBDPSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate incubated for 30 mins at room temperature followed by incubation at 37 degC for 10 mins by liquid scintillation assay
Measurement: IC50 = 56850 nM (pChEMBL 4.25)
Descriptors: MW 346.38, ALogP 1.49, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): C=CCNC(=S)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIKey: GHQZDCMLRSFSOA-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 362.45, ALogP 1.65, HBA 5, HBD 1, PSA 67.87, QED 0.33
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O
InChIKey: QXHATDIZTLQPCL-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.41, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O
InChIKey: PEQWZABNJSPNBV-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.38, ALogP 2.12, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O
InChIKey: LDSHCIIAYZRPGY-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 345.4, ALogP 1.7, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): C=CCNC(=S)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O
InChIKey: BWIYXBUQTNWHMK-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 361.47, ALogP 1.86, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccncc2)C1=O
InChIKey: YPWDXESMVDYVDT-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.41, ALogP 2.29, HBA 5, HBD 0, PSA 76.57, QED 0.39
Compound (SMILES): C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: LXIWTLBPGJGJKC-ZBFHGGJFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate incubated for 30 mins at room temperature followed by incubation at 37 degC for 10 mins by liquid scintillation assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 345.4, ALogP 2.72, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: PSEWBDINEPXWQK-ZBFHGGJFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate incubated for 30 mins at room temperature followed by incubation at 37 degC for 10 mins by liquid scintillation assay
Measurement: IC50 = 98410 nM (pChEMBL 4.010000228881836)
Descriptors: MW 344.41, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): C=CCNC(=S)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: ZFBCXFCADMZSRS-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 360.48, ALogP 2.46, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): CCCSC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: IRXUABHQJLMTQC-ZBFHGGJFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using [3H]-2-OG as substrate incubated for 30 mins at room temperature followed by incubation at 37 degC for 10 mins by liquid scintillation assay
Measurement: IC50 = 18960 nM (pChEMBL 4.71999979019165)
Descriptors: MW 363.48, ALogP 3.66, HBA 5, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIKey: UNRCRMYCUUSWML-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 345.4, ALogP 2.09, HBA 5, HBD 0, PSA 72.91, QED 0.39
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc(O)c5)n(-c5cccc(I)c5)c4=S)CC3)c(F)cc2c1=O
InChIKey: RZBIEOIZSMKOMV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 738.58, ALogP 5.65, HBA 10, HBD 2, PSA 108.76, QED 0.16
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc(O)c5)n(-c5cc(Cl)cc(Cl)c5)c4=S)CC3)c(F)cc2c1=O
InChIKey: JJIORDDWVHOGHX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 681.58, ALogP 6.35, HBA 10, HBD 2, PSA 108.76, QED 0.19
Compound (SMILES): CCCc1nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(=S)n1-c1cccc(I)c1
InChIKey: DVJMTNFNGYSTBI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 688.57, ALogP 5.23, HBA 9, HBD 1, PSA 88.53, QED 0.2
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(OC(C)C)cc3C2)C1
InChIKey: XYUULJSWRCZMRN-PVQFQMAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 457.62, ALogP 3.1, HBA 6, HBD 1, PSA 72.92, QED 0.71
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(F)cc3C2)C1
InChIKey: UOCCJDWICXUTBC-PRHRQVDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 416.54, ALogP 3.05, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1
InChIKey: VMJUDXSWGXRDCN-PRHRQVDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 432.99, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Br)cc3C2)C1
InChIKey: MNQOOKMQPFXMOG-PRHRQVDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 477.44, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIKey: PVCURPXRWOOHBX-PRHRQVDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 466.54, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCC(CC)N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: PVZCSXONLNLGFG-ZWDAVXSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.52, ALogP 4.71, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCC1)C2
InChIKey: BOZSXZIQCWSGSF-ZWDAVXSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 421.51, ALogP 4.47, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCCC1)C2
InChIKey: HAVFEUQOBMGBRS-HCLVMJGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 435.53, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCCCC1)C2
InChIKey: ZYQVKVVQGPZOLB-MEKIYTOJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 449.56, ALogP 5.25, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCSCC1)C2
InChIKey: VWLZQNDSOPKEAR-ZWDAVXSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 453.57, ALogP 4.42, HBA 4, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCS(=O)(=O)CC1)C2
InChIKey: PQJRGXNSZFFVEJ-ZWDAVXSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.57, ALogP 3.1, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCOCC1)C2
InChIKey: YFRGEMZEDGHCOV-ZWDAVXSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 437.51, ALogP 3.7, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NCC1CCOCC1)C2
InChIKey: JPJOUNRFXKWELV-KKLQWCBXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 451.53, ALogP 3.95, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1)C1CCOCC1
InChIKey: GLWFJEKSPATKBS-LYHRCORUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.52, ALogP 3.48, HBA 4, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCCC[C@@H]1C[C@@H](NC1CCOCC1)C2
InChIKey: VMNFAYKNRPHDJB-HCLVMJGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 451.53, ALogP 4.09, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CPZIEKRKIASBDS-DSTFBGPKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 481.56, ALogP 3.72, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1
InChIKey: UPNKCMLDXIQRRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Nt-GST-tagged GSK-3beta
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.89, ALogP 4.76, HBA 7, HBD 2, PSA 129.58, QED 0.45
Compound (SMILES): COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12
InChIKey: VZKSJRYVKJUBMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Nt-GST-tagged GSK-3beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 4.24, HBA 7, HBD 2, PSA 115.02, QED 0.5
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(O)c(-c2ccccc2)c1
InChIKey: KRJOFKFEYDSZAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 45 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 311.38, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(C2=NCCO2)c1
InChIKey: DOAANJRARCETMX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 45 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 290.36, ALogP 3.13, HBA 4, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DUAOHVMQVFSGKC-ZANVPECISA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 464.44, ALogP -0.29, HBA 8, HBD 6, PSA 208.84, QED 0.21
Compound (SMILES): Nc1nc2nc(C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: JEPKJCZWPUOOFQ-JQWIXIFHSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.4, ALogP -1.8, HBA 9, HBD 6, PSA 213.28, QED 0.23
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: ANWDLDKKFUMOHP-ROUUACIJSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 558.56, ALogP -0.44, HBA 9, HBD 6, PSA 222.15, QED 0.14
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: VDAQRRYMKCXFNR-ROUUACIJSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 574.55, ALogP -0.73, HBA 10, HBD 7, PSA 242.38, QED 0.12
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cnc2c(=O)[nH]1
InChIKey: LPHOYFXPUQWOIM-PMACEKPBSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 597.59, ALogP 0.05, HBA 9, HBD 7, PSA 237.94, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SDHYMJQZMFGZBZ-GJZGRUSLSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 524.54, ALogP -0.63, HBA 9, HBD 6, PSA 222.15, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: DRNJXYVXPUBBEF-GJZGRUSLSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 540.54, ALogP -0.93, HBA 10, HBD 7, PSA 242.38, QED 0.16
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cnc2c(=O)[nH]1
InChIKey: BEFFRZPDJFAMKE-ZFWWWQNUSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 537.49, ALogP -2.2, HBA 10, HBD 8, PSA 258.17, QED 0.11
Compound (SMILES): Nc1nc2nc(C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cnc2c(=O)[nH]1
InChIKey: JIRRAKZFRJQSNH-ZFWWWQNUSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 537.49, ALogP -2.2, HBA 10, HBD 8, PSA 258.17, QED 0.11
Compound (SMILES): Nc1nc2nc(C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cnc2c(=O)[nH]1
InChIKey: VBPUCHBHSCGNQD-BPUTZDHNSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 567.52, ALogP -2.84, HBA 11, HBD 9, PSA 278.4, QED 0.09
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: XYQCEJDIFQQSAN-JTQLQIEISA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.38, ALogP -1.16, HBA 8, HBD 5, PSA 193.05, QED 0.32
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: XTCKYVSGGOBHQO-JTQLQIEISA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.38, ALogP -1.46, HBA 9, HBD 6, PSA 213.28, QED 0.26
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cnc2c(=O)[nH]1
InChIKey: PMTGRJWJJXCKQL-LBPRGKRZSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.42, ALogP -0.68, HBA 8, HBD 6, PSA 208.84, QED 0.21
Compound (SMILES): C[C@H](NC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HMLWEHMRLLXUDM-ONGXEEELSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricin toxin A after 90 mins by luciferase-translational assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 425.41, ALogP -0.77, HBA 8, HBD 5, PSA 193.05, QED 0.32
Compound (SMILES): CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(C)=O
InChIKey: ZTLKIESQULEWHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 588.6, ALogP 3.08, HBA 10, HBD 4, PSA 202.91, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(NN=C(C(=O)c4ccccc4)C(=O)c4ccccc4)c3)c(-c3ccccc3)c2C(=O)O)cc1
InChIKey: CLFBWEPKZFFFOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 712.74, ALogP 5.67, HBA 10, HBD 4, PSA 202.91, QED 0.05
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: JEKKHADTGNNMBI-PNFNHJRFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 650.67, ALogP 4.38, HBA 10, HBD 4, PSA 202.91, QED 0.07
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: LNLFUFVYDPUOFX-DMFHDPHMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 680.7, ALogP 4.35, HBA 11, HBD 4, PSA 212.14, QED 0.05
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(C)=O
InChIKey: FORVDBUPNMMCNK-IWBSIUBASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 618.63, ALogP 3.06, HBA 11, HBD 4, PSA 212.14, QED 0.08
Compound (SMILES): CCCC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: YRAMDVDHNRFGLE-MDAYZVFASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 646.68, ALogP 3.84, HBA 11, HBD 4, PSA 212.14, QED 0.07
Compound (SMILES): COC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)C(C)C
InChIKey: WHHQKIWMIJQBPO-YQCHCMBFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 632.66, ALogP 3.3, HBA 11, HBD 4, PSA 212.14, QED 0.08
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)OC(C)(C)C
InChIKey: ABBOTYSZMKEJLR-KVQDIILNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 646.68, ALogP 3.84, HBA 11, HBD 4, PSA 212.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)O)cc1
InChIKey: DLBMSMDCIGBABK-ULIFNZDWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 582.6, ALogP 5.26, HBA 9, HBD 4, PSA 189.33, QED 0.18
Compound (SMILES): N#Cc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1
InChIKey: ATLFRBZBWKMLNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487.5, ALogP 3.01, HBA 7, HBD 3, PSA 168.17, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1
InChIKey: LDQWXAQCCSMWHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 535.54, ALogP 3.52, HBA 9, HBD 2, PSA 176.52, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(/N=N/c4c(O)ccc5ccccc45)c3)c(-c3ccccc3)c2C(=O)O)cc1
InChIKey: AJFXLKSSDJFGGM-BSRQYYOTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Un-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 632.66, ALogP 6.41, HBA 9, HBD 4, PSA 189.33, QED 0.14
Compound (SMILES): COc1ccc2c(c1)oc1c(N)ncnc12
InChIKey: BXPKEYOXQGAPPD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 215.21, ALogP 1.97, HBA 5, HBD 1, PSA 74.17, QED 0.67
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccccc3)ncnc12
InChIKey: JLQHQWRZKXQISY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 4.13, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(C)cc3)cccc12
InChIKey: JVIIZMHUVPRWBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 5.65, HBA 3, HBD 1, PSA 34.4, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(C)c3)ncnc12
InChIKey: DNYUFWWQVFGQFK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 4.44, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(OC)ccc23)cc1
InChIKey: PCQCTXISGSYMGU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.34, ALogP 4.14, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(OC)c(OC)c3)ncnc12
InChIKey: QDTDORITSDQCDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 4.15, HBA 7, HBD 1, PSA 78.64, QED 0.58
Compound (SMILES): COc1cc(Cc2cccc3c2oc2cc(OC)ccc23)cc(OC)c1
InChIKey: FTMKFSWUCIFSGJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 5.2, HBA 4, HBD 0, PSA 40.83, QED 0.5
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12
InChIKey: LPGMUDUHRONYBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1-GST expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 4.15, HBA 8, HBD 1, PSA 87.87, QED 0.53
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(C)c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: MRXZHJUTVZJIGX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.31, ALogP 5.81, HBA 3, HBD 1, PSA 51.46, QED 0.53
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1
InChIKey: CNJNWDNCFPGKQS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 435.52, ALogP 6.55, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3ccccc23)cc(C)c1Cl
InChIKey: GFWMYYSJLSUPMD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.89, ALogP 5.88, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3cccc(Cl)c23)cc(C)c1Cl
InChIKey: FHXIXEGPMANBQN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.33, ALogP 6.53, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(O)c1sc2cccc(Cl)c2c1CCCOc1cccc2ccccc12
InChIKey: JJQKEUXKXRKWFY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.89, ALogP 6.42, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: LDHKTVULLKPADL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.33, ALogP 6.53, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(O)c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIKey: COLLXPQODXVGIQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.89, ALogP 6.42, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3c(Cl)cccc23)cc(C)c1Cl
InChIKey: HPLRRUUZIYNNGV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 409.33, ALogP 6.53, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(O)c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12
InChIKey: GFMJEGDNVUKJGC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.89, ALogP 6.42, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)oc3ccccc23)cc(C)c1Cl
InChIKey: QKZLMJPWPQVNSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.82, ALogP 5.41, HBA 3, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): O=C(O)c1oc2ccc(Cl)cc2c1CCCOc1cccc2ccccc12
InChIKey: DFAAJPMWSDOXJL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.83, ALogP 5.95, HBA 3, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): Cc1cc(OCCCn2c(C(=O)O)cc3ccccc32)ccc1Cl
InChIKey: LVYBYDSXCXPMJF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.81, ALogP 4.77, HBA 3, HBD 1, PSA 51.46, QED 0.66
Compound (SMILES): Cc1cc(OCCCn2c(C(=O)O)cc3ccccc32)cc(C)c1Cl
InChIKey: PDMKFDARJPXMCS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.84, ALogP 5.08, HBA 3, HBD 1, PSA 51.46, QED 0.63
Compound (SMILES): O=C(O)c1cc2ccccc2n1CCCOc1cccc2ccccc12
InChIKey: CUHPLCWBMDMTPV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.4, ALogP 4.96, HBA 3, HBD 1, PSA 51.46, QED 0.5
Compound (SMILES): NC(=O)c1cc2ccccc2n1CCCOc1cccc2ccccc12
InChIKey: QUFJZDFJHPXUIV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 344.41, ALogP 4.36, HBA 3, HBD 1, PSA 57.25, QED 0.53
Compound (SMILES): Cc1cccc(OCCCc2c(C(=O)O)[nH]c3ccccc23)c1
InChIKey: BVRYQMWOWBGBNT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.37, ALogP 4.19, HBA 2, HBD 2, PSA 62.32, QED 0.67
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc(C(F)(F)F)c1
InChIKey: SACQHKZWXLVRKP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.33, ALogP 4.9, HBA 2, HBD 2, PSA 62.32, QED 0.61
Compound (SMILES): Cc1ccc(OCCCc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIKey: NMIQCLQLYGWJOZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 4.19, HBA 2, HBD 2, PSA 62.32, QED 0.67
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc(Cl)cc1
InChIKey: MDJHWRNTVWUWHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 329.78, ALogP 4.53, HBA 2, HBD 2, PSA 62.32, QED 0.65
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc(C(F)(F)F)cc1
InChIKey: BSVHSNGREGRCSI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 363.33, ALogP 4.9, HBA 2, HBD 2, PSA 62.32, QED 0.61
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)ccc1Cl
InChIKey: ZSWWJMJGPVWUMG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 343.81, ALogP 4.84, HBA 2, HBD 2, PSA 62.32, QED 0.63
Compound (SMILES): CCc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)ccc1Cl
InChIKey: MTELVMRZGGGOHL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.84, ALogP 5.09, HBA 2, HBD 2, PSA 62.32, QED 0.58
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: FQKXEZIKGBCCDX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.84, ALogP 5.15, HBA 2, HBD 2, PSA 62.32, QED 0.6
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc(-c2ccccc2)c1
InChIKey: YQMRSDVXHLCEEI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.44, ALogP 5.54, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc(-c2ccccc2)cc1
InChIKey: NCQHPXUHYRBUCA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 371.44, ALogP 5.54, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc(Oc2ccccc2)c1
InChIKey: RFOBYIOGQAFREM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.44, ALogP 5.67, HBA 3, HBD 2, PSA 71.55, QED 0.38
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc(Oc2ccccc2)cc1
InChIKey: KODNRTSAKHAGCK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.44, ALogP 5.67, HBA 3, HBD 2, PSA 71.55, QED 0.38
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: IQTBMDSOBZUIII-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.4, ALogP 5.03, HBA 2, HBD 2, PSA 62.32, QED 0.48
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc2ccccc2c1
InChIKey: DWPPVJZLZOPAAF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.4, ALogP 5.03, HBA 2, HBD 2, PSA 62.32, QED 0.48
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc(Cl)c2ccccc12
InChIKey: TZQCEYIFNGTDNS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.84, ALogP 5.68, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2
InChIKey: NWRCDRTZFGXEFL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.43, ALogP 4.76, HBA 2, HBD 2, PSA 62.32, QED 0.63
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc2c(c1)CCC2
InChIKey: BZHDMQWSGAHEGK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.4, ALogP 4.37, HBA 2, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc2ncccc2c1
InChIKey: JFVBJAUNZGZXBK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 346.39, ALogP 4.43, HBA 3, HBD 2, PSA 75.21, QED 0.51
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2[nH]ccc12
InChIKey: KPFYHZZHNULACT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP 4.36, HBA 2, HBD 3, PSA 78.11, QED 0.46