lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIKey: LAOXQBJHKSGGMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: SYRGMMJIEWOFNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc([N+](=O)[O-])c23)n1
InChIKey: ROBXRDUFZLGKKE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)n1
InChIKey: LKDORBUSAGMDHR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1
InChIKey: YBRPAXPNKCZYHM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: MJQJDUKJKFUMEI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 381.13, ALogP 2.72, HBA 5, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccccc23)n1
InChIKey: HVRWKGMEVRIHCH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.14, ALogP 2.81, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc(N)c23)n1
InChIKey: CMFHDFQKVONYPT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ccc2[nH]cc(-c3nc(N)ncc3I)c2c1
InChIKey: BKUUPSPVSDKWTK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ccc2c(-c3nc(N)ncc3I)c[nH]c2c1
InChIKey: AIBYTTZDYVGOSH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c(N)cccc23)n1
InChIKey: DYYPBYQGMZIFTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.15, ALogP 2.39, HBA 4, HBD 3, PSA 93.61, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WHWVVIPXAAPUMD-LYWJTYPKSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 2832.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GZORTMDPMZLEID-JHPUGHCGSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 2820.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PQRQSEBAGUHPRH-XDIGFQIYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at DYKDDDDK-flagged human GPR103 receptor expressed in CHO-K1 cells co-expressing G-protein alpha16 assessed as stimulation of calcium mobilization after 2 mins by fluorometric analysis
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 815.93, ALogP -3.05, HBA 10, HBD 12, PSA 325.84, QED 0.02
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(N(C)C)cc2)C(C)(C)CCC1
InChIKey: MILMRFNLYUZXPC-FSDIUQKZSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as disruption of ROH-sRBP-TTR protein interaction after 2 hr by TR-FRET assay
Measurement: EC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.63, ALogP 7.22, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCOCC2)C(C)(C)CCC1
InChIKey: XHPKRVYZMVFULC-SFZCRTJJSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding affinity to His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as apparent dissociation constant after 5 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.55, ALogP 5.38, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(O)/C=C/c1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(/C=C/C(=O)O)c2)c1
InChIKey: AFHNXMQGGNTBDO-MKICQXMISA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Binding affinity to rhoA by SPR assay
Measurement: Kd = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 497.47, ALogP 5.22, HBA 8, HBD 4, PSA 167.58, QED 0.14
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(N4CCCCC4)cc3c(=O)c2c1
InChIKey: BFGPCWYLULJFQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 383.47, ALogP 3.11, HBA 5, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(N4CCOCC4)cc3c(=O)c2c1
InChIKey: NENQLFCGPDUKQZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.45, ALogP 1.96, HBA 6, HBD 1, PSA 88.6, QED 0.74
Compound (SMILES): CCCCN(C)c1cnc2ccc3ccc(NS(C)(=O)=O)cc3c(=O)c2c1
InChIKey: DRDZYRKUFMNEGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 385.49, ALogP 3.36, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(NCC4CC4)cc3c(=O)c2c1
InChIKey: BUMUSMORDMSEBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.45, ALogP 2.94, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CC(C)N1CCN(c2cnc3ccc4ccc(NS(C)(=O)=O)cc4c(=O)c3c2)CC1
InChIKey: SZYARCOFJFUANJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.54, ALogP 2.65, HBA 6, HBD 1, PSA 82.61, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(N4CCC5(CC4)OCCO5)cc3c(=O)c2c1
InChIKey: XPOKTAOPEQLJEW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.51, ALogP 2.46, HBA 7, HBD 1, PSA 97.83, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(N4CCN(c5cccnc5)CC4)cc3c(=O)c2c1
InChIKey: ONJZQISPOVLZPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.55, ALogP 2.84, HBA 7, HBD 1, PSA 95.5, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4Cl)cc3c(=O)c2c1
InChIKey: KYVJDVAPIXMYGC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.88, ALogP 4.44, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4cccc(Cl)c4)cc3c(=O)c2c1
InChIKey: FJSNRASJQBFPID-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.88, ALogP 4.44, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccc(Cl)cc4)cc3c(=O)c2c1
InChIKey: CNDPKYJPTYLDKN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 410.88, ALogP 4.44, HBA 4, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccncc4)cc3c(=O)c2c1
InChIKey: MZDWDIHAUKHDJF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.43, ALogP 3.18, HBA 5, HBD 1, PSA 89.02, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4cccnc4)cc3c(=O)c2c1
InChIKey: PXXBJZMFQIEIMN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 377.43, ALogP 3.18, HBA 5, HBD 1, PSA 89.02, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4cncnc4)cc3c(=O)c2c1
InChIKey: CYJYBSZEEQSVBG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.41, ALogP 2.58, HBA 6, HBD 1, PSA 101.91, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccoc4)cc3c(=O)c2c1
InChIKey: XRRQCPBNRJQAMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.4, ALogP 3.38, HBA 5, HBD 1, PSA 89.27, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccsc4)cc3c(=O)c2c1
InChIKey: SOMXERKTVVUGIZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.47, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4cnsc4)cc3c(=O)c2c1
InChIKey: VRPWUMAWKRKDCH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.45, ALogP 3.24, HBA 6, HBD 1, PSA 89.02, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4cn[nH]c4)cc3c(=O)c2c1
InChIKey: HIWCCVNCPXCPMR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.4, ALogP 2.51, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(C)(=O)=O)cc4c(=O)c3c2)cn1
InChIKey: HPFFXKLJHGEJTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.43, ALogP 2.52, HBA 6, HBD 1, PSA 93.95, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(N)cc4c(=O)c3c2)cn1
InChIKey: VFRNCFJILIALAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 302.34, ALogP 2.73, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(N)c(Cl)c4c(=O)c3c2)cn1
InChIKey: WXMLJXVNLBXZLH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.78, ALogP 3.38, HBA 5, HBD 1, PSA 73.8, QED 0.54
Compound (SMILES): CNc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: BZSFQQJCDIUDJU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.36, ALogP 3.19, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(O)cc4c(=O)c3c2)cn1
InChIKey: TUWYKTGWOOZYIM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 303.32, ALogP 2.85, HBA 5, HBD 1, PSA 68.01, QED 0.59
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccnc(NCCc2c[nH]c3ccccc23)n1
InChIKey: IDAWNFCAFDXMER-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.46, ALogP 5.07, HBA 3, HBD 3, PSA 69.39, QED 0.41
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
InChIKey: WKESFWWKRDQART-VURMDHGXSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.49, ALogP 3.17, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC(O)CO
InChIKey: RKUMZEVCWKZXFV-LCLDVOFVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinE expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.39, ALogP 1.94, HBA 6, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1
InChIKey: JEZQQOPCGJRMDS-IPBJYNAHSA-N
Target: Elongation factor 1-alpha 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P68104
Assay: Binding affinity to eEF1A1 expressed in human MDA-MB-231 cells using 1 uM biotinylated compound immobilized on streptavidin sensor chip by surface plasmon resonance method
Measurement: Kd = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 649.79, ALogP 7.33, HBA 8, HBD 3, PSA 141.48, QED 0.14
Compound (SMILES): CC(C)CNc1nc2cc3c(=O)cc(-c4ccc(C(=O)N[C@@H](Cc5ccccc5)C(N)=O)cc4)oc3cc2n1Cc1ccccc1
InChIKey: XDQGSQOIWVSUFW-PMERELPUSA-N
Target: Elongation factor 1-alpha 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P68104
Assay: Binding affinity to eEF1A1 expressed in human MDA-MB-231 cells using 1 uM biotinylated compound immobilized on streptavidin sensor chip by surface plasmon resonance method
Measurement: Kd = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 613.72, ALogP 5.75, HBA 7, HBD 3, PSA 132.25, QED 0.17
Compound (SMILES): CCS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: CCTSKVJIFBVZPK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.46, ALogP 4.18, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: QLQDUFVBFAZBGD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccccc3)ccc2ccc2ncc(-c3ccccc3)cc12
InChIKey: QPITZSXYUYNGGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.51, ALogP 5.22, HBA 4, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)c1
InChIKey: CIWWMNHAJAUGHN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.49, ALogP 2.68, HBA 8, HBD 1, PSA 111.77, QED 0.45
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)C(C)(C)C)cc4c(=O)c3c2)cn1
InChIKey: SEKSKAHLHZNVJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.51, ALogP 3.69, HBA 6, HBD 1, PSA 93.95, QED 0.54
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)C(F)(F)F)cc4c(=O)c3c2)cn1
InChIKey: PWEWKROHMINCBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.4, ALogP 3.41, HBA 6, HBD 1, PSA 93.95, QED 0.53
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)CCn5ccnc5)cc4c(=O)c3c2)cn1
InChIKey: MFOGSAOKLGJVCE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.52, ALogP 2.79, HBA 8, HBD 1, PSA 111.77, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: AYNVIPPTDMPZRW-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.47, ALogP 2.37, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CC(=O)N5CCOCC5)c4)cc3c(=O)c2c1
InChIKey: AQADDFKTCUJWGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.59, ALogP 1.69, HBA 8, HBD 1, PSA 126.73, QED 0.41
Compound (SMILES): CN(C)CCCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1
InChIKey: QIESUVSXDMQLDD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.59, ALogP 2.78, HBA 7, HBD 1, PSA 100.43, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCCO)c4)cc3c(=O)c2c1
InChIKey: ZWFPZMFOHIGOCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.52, ALogP 2.21, HBA 7, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCF)c4)cc3c(=O)c2c1
InChIKey: ILICPPXYSXACBA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.49, ALogP 2.8, HBA 6, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CC(F)CO)c4)cc3c(=O)c2c1
InChIKey: WVIILBJWTUOREO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.51, ALogP 2.16, HBA 7, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): COCC(F)Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1
InChIKey: QQVLTJCDPRETGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.54, ALogP 2.81, HBA 7, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: CJNRNWLLZDWPDT-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.26, ALogP 0.8, HBA 5, HBD 1, PSA 63.16, QED 0.76
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: OQZNCAIFCVGTSZ-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 273.29, ALogP 1.19, HBA 5, HBD 1, PSA 63.16, QED 0.82
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ILLXEUXWCCUOCH-WDZFZDKYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.84
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: FSOXXUBGNVMVGH-WQLSENKSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.35, ALogP 1.97, HBA 5, HBD 1, PSA 63.16, QED 0.68
Compound (SMILES): CC(C)CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: JLSDXZDLSSIKNL-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 301.35, ALogP 1.83, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CC(C)CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: DQUFBQPETORSKP-JYRVWZFOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 315.37, ALogP 2.22, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): C=CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ZXBILXRDKWZLIW-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 285.3, ALogP 1.36, HBA 5, HBD 1, PSA 63.16, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC1CC1
InChIKey: OBKVROGZKBOQSW-SDQBBNPISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.33, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NC1CCCC1
InChIKey: QCVHGXFDDAVZBK-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.36, ALogP 2.12, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCO
InChIKey: LATJGQBXCNBXAP-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 0.17, HBA 6, HBD 2, PSA 83.39, QED 0.77
Compound (SMILES): COCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: AWHBOWPNZZVSPD-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.32, ALogP 0.82, HBA 6, HBD 1, PSA 72.39, QED 0.66
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCO
InChIKey: DXSGRMSWVFDIRT-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.32, ALogP 0.56, HBA 6, HBD 2, PSA 83.39, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCCCO
InChIKey: DDMNOPXTRPXXIY-LCYFTJDESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.37, ALogP 1.34, HBA 6, HBD 2, PSA 83.39, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN1CCOCC1
InChIKey: XWMJILWGGGHVMC-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.4, ALogP 0.51, HBA 7, HBD 1, PSA 75.63, QED 0.79
Compound (SMILES): CC(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ALNRNLPKRKHAJQ-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 0.72, HBA 5, HBD 1, PSA 80.23, QED 0.77
Compound (SMILES): CCOC(=O)C(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: WTULRBFXIGDPPX-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.31, ALogP 0.26, HBA 7, HBD 1, PSA 106.53, QED 0.47
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]cnc1C)C(=O)N2
InChIKey: FNJRSYMEJOVUCU-GHXNOFRVSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2 in using [gamma-32P] ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 292.3, ALogP 1.78, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2
InChIKey: ORKOHXAJFGRZCL-LCYFTJDESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1 using dephosphorylated alpha-casein as a substrate and [gamma-32P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.35, ALogP 2.34, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2C
InChIKey: UBEWSNYQULDEAG-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.38, ALogP 2.37, HBA 3, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): CC#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2
InChIKey: XNSRFCSSCCIJPM-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.38, ALogP 2.74, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CC(F)CN5CCCC5)c4)cc3c(=O)c2c1
InChIKey: OHBTXJRSBKFXCX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.62, ALogP 3.26, HBA 7, HBD 1, PSA 100.43, QED 0.38
Compound (SMILES): CCN1CCC(n2cc(-c3cnc4ccc5ccc(NS(=O)(=O)N(C)C)cc5c(=O)c4c3)cn2)CC1
InChIKey: FCVDFZKBPJWGKX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 506.63, ALogP 3.49, HBA 7, HBD 1, PSA 100.43, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(-c5ccccn5)c4)cc3c(=O)c2c1
InChIKey: LJJNUHXTGGXNRD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.53, ALogP 3.21, HBA 7, HBD 1, PSA 110.08, QED 0.42
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(N)(=O)=O)cc4c(=O)c3c2)cn1
InChIKey: KKTIIYBITFAHGL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.42, ALogP 1.76, HBA 6, HBD 2, PSA 119.97, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: LPDWDIUXYGHQGU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.44, ALogP 2.02, HBA 6, HBD 2, PSA 105.98, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: AEOVORPOZVUOMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.53, ALogP 3.15, HBA 6, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CN(Cc1cnccn1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: GCIOMFVBXHMGAC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.55, ALogP 2.73, HBA 8, HBD 1, PSA 122.97, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: CYYXYRAFMGQZTC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.57, ALogP 3.94, HBA 6, HBD 1, PSA 97.19, QED 0.39
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CCOCC5)cc4c(=O)c3c2)cn1
InChIKey: PPZHOOPKFAEAIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 451.51, ALogP 2.14, HBA 7, HBD 1, PSA 106.42, QED 0.51
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CCC5)cc4c(=O)c3c2)cn1
InChIKey: LZIMGNJOIGBJMI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 421.48, ALogP 2.51, HBA 6, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CC(F)C5)cc4c(=O)c3c2)cn1
InChIKey: WZDLFQBBDQTFJF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.47, ALogP 2.46, HBA 6, HBD 1, PSA 97.19, QED 0.53
Compound (SMILES): COCCCN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: NRMBCLVVHWHCEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 467.55, ALogP 2.77, HBA 7, HBD 1, PSA 106.42, QED 0.4
Compound (SMILES): CN([C@H]1CCOC1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: NEDWINMOGNFOQD-IBGZPJMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.54, ALogP 2.53, HBA 7, HBD 1, PSA 106.42, QED 0.49
Compound (SMILES): CN(C[C@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-FQEVSTJZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc3c(=O)c2c1
InChIKey: IVWIPVHBADPMSP-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.67, ALogP 2.54, HBA 9, HBD 2, PSA 127.68, QED 0.35
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: OFIIDVYQPHIIQL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: VHKRTWNLRWRPSB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: XFRIJNLVUBEUHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: RPOUFRITOYFTAD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: JMIZTNPQJJRDDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: CZKJPGUZYCCIBW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.03, ALogP 3.57, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)cc1
InChIKey: HXWFXXGMKYYPHZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: OJPVVBOYJLHWSN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: MSLWWRMLJLZMMQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48