lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(I)c(-c2c[nH]c3cccc(Br)c23)n1
InChIKey: XFRIJNLVUBEUHF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
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 tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
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 tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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]c3c(Br)cccc23)cc1
InChIKey: RKCAMRCDULMSHK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.27, ALogP 4.84, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)cc1
InChIKey: UQESBGWHJZQQAM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.29, ALogP 4.6, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O
InChIKey: OYKRHXHJPJWNMX-KOSHJBKYSA-N
Target: Elongation factor 1-alpha 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05639
Assay: Binding affinity to eEF1A2 expressed in human MDA-MB-231 cells using 1 uM biotinylated compound immobilized on streptavidin sensor chip by surface plasmon resonance method
Measurement: Kd = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 548.64, ALogP 5.38, HBA 7, HBD 3, PSA 157.57, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(-c2ccncc2)cc1
InChIKey: XKLRYMRLOBCRPN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.2, ALogP 3.77, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[nH]c1ncccc12
InChIKey: ONHBFBGGGVFESA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 236.2, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[nH]c1cnccc12
InChIKey: UEQGBTJIWXDXDG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 236.2, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[nH]c1ccncc12
InChIKey: KIWJOOAVNSHSAY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 236.2, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[nH]c1cccnc12
InChIKey: FUJRUJQSDDIUDN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 236.2, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): O=C1CCc2c(ccc3c2[nH]c2cc(C(F)(F)F)ccc23)N1
InChIKey: XUTXQXPLVDDPAF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 304.27, ALogP 4.22, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C1CCc2cc3c(cc2N1)[nH]c1cc(C(F)(F)F)ccc13
InChIKey: YAHGCGBWWTVTTL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.27, ALogP 4.22, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C1CCc2cc3[nH]c4cc(C(F)(F)F)ccc4c3cc2N1
InChIKey: VWSWNLZTAHDXEE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 304.27, ALogP 4.22, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: FUNHEVBLXUQXLG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.44, ALogP 3.79, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)c1cc(-c3ccccc3)cnc1CC2
InChIKey: AJNQYKAUTVNESQ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.45, ALogP 3.45, HBA 4, HBD 1, PSA 76.13, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(O)c1cc(-c3ccccc3)cnc1C=C2
InChIKey: WXKUPXNRORPGDD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.69, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)Cc1cc(-c3ccccc3)cnc1C=C2
InChIKey: DXGRROZBCONKKL-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.45, ALogP 4.19, HBA 3, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(N1CCCC1)c1cc(-c3ccccc3)cnc1C=C2
InChIKey: AAPKMLWLODKOBC-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.56, ALogP 4.79, HBA 4, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): Nc1cccc2ccc3ncc(-c4ccccc4)cc3c(=O)c12
InChIKey: QGLVHCTZJWXHQT-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.35, ALogP 4, HBA 3, HBD 1, PSA 55.98, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(=O)c3cc(-c4ccccc4)cnc3ccc2c1
InChIKey: CPNJMBOSJCJHHR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.79, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): CN(c1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1)S(C)(=O)=O
InChIKey: GPWWVBNKGJTHFN-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.46, ALogP 3.81, HBA 4, HBD 0, PSA 67.34, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(Cl)cc3c(=O)c2c1
InChIKey: ZHKNBSXRNNIRGH-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 334.78, ALogP 2.77, HBA 4, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3nccc(Cl)c3c(=O)c2c1
InChIKey: FFGSBDIRECOIGG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.78, ALogP 2.77, HBA 4, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncccc3c(=O)c2c1
InChIKey: ONNNEFWZGMQXPO-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 300.34, ALogP 2.12, HBA 4, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3nc(N)c(-c4ccccc4)cc3c(=O)c2c1
InChIKey: NZUFZWRHQZKMOY-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.45, ALogP 3.37, HBA 5, HBD 2, PSA 102.15, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3c(cc(-c4ccccc4)c[n+]3[O-])c(=O)c2c1
InChIKey: JCYSJQYTHJTCMJ-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.44, ALogP 3.03, HBA 4, HBD 1, PSA 90.18, QED 0.43
Compound (SMILES): O=C1CCc2c(ccc3[nH]c4cc(C(F)(F)F)ccc4c23)N1
InChIKey: LMJKWSNXAALLFE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 304.27, ALogP 4.22, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): NC(=O)Nc1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12
InChIKey: JWEBYTUDKRLSAX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 293.25, ALogP 3.83, HBA 1, HBD 3, PSA 70.91, QED 0.63
Compound (SMILES): NC(=O)Nc1ccc2[nH]c3cc(C(F)(F)F)ccc3c2c1
InChIKey: HBPRRKVUKLLMDA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.25, ALogP 3.83, HBA 1, HBD 3, PSA 70.91, QED 0.63
Compound (SMILES): O=C1Cc2cc3c(cc2N1)[nH]c1cc(C(F)(F)F)ccc13
InChIKey: TWHKVDXZBIZCPE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 290.24, ALogP 3.83, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): O=C1CCCc2cc3c(cc2N1)[nH]c1cc(C(F)(F)F)ccc13
InChIKey: GKOBOJROAQVPNP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 318.3, ALogP 4.61, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): O=C1CCCc2c(ccc3c2[nH]c2cc(C(F)(F)F)ccc23)N1
InChIKey: WBZNFRJCOXYHGJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 318.3, ALogP 4.61, HBA 1, HBD 2, PSA 44.89, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[nH]c1cc3[nH]ccc3cc12
InChIKey: HCDAKMLCGAHVQH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 274.24, ALogP 4.82, HBA 0, HBD 2, PSA 31.58, QED 0.46
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: ZMVCPWQWTYDCHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 929.18, ALogP 7.75, HBA 16, HBD 0, PSA 129.76, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: JJIBAQPGIKFZRA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 985.29, ALogP 8.61, HBA 16, HBD 0, PSA 129.76, QED 0.04
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: CLZFBRKWSABTPJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1013.34
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCCc1cn(CCCCCCCCCCn2cc(CCCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: KGEGCSUUIDNIBO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1041.4
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: LQTCRFLMOJHQHE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 933.12, ALogP 5.44, HBA 18, HBD 0, PSA 148.22, QED 0.07
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: ZUGNJYHFOIGGOO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 989.23, ALogP 6.31, HBA 18, HBD 0, PSA 148.22, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: XPOOQWFDTCQYTN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1033.28
Compound (SMILES): CCCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: DXCOQJVYSXJFAX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.6, ALogP 4, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCC(O)CO)C(C)(C)CCC1
InChIKey: FXQZICWUGFILLR-DZBDEXCTSA-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 373.54, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): CCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: CSXDCXKRVCLDQH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 493.65, ALogP 4.43, HBA 8, HBD 0, PSA 64.88, QED 0.33
Compound (SMILES): CCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: SVCSCOQWJKNMQT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.68, ALogP 4.82, HBA 8, HBD 0, PSA 64.88, QED 0.29
Compound (SMILES): CCOCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: YOQUNJDFYTYTTC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.6, ALogP 3.23, HBA 9, HBD 0, PSA 74.11, QED 0.37
Compound (SMILES): CCOCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: WFNJZMXOSUJROE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 509.65, ALogP 3.67, HBA 9, HBD 0, PSA 74.11, QED 0.3
Compound (SMILES): CCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: RRSNTPLBDRZYRF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 658.89, ALogP 6.21, HBA 11, HBD 0, PSA 95.59, QED 0.1
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: CAQUTUYOOHXKBM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 893.19, ALogP 7.03, HBA 15, HBD 0, PSA 120.53, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1
InChIKey: PTGSXEXRDSETGR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor from porcine cerebral cortex homogenates
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 961.31, ALogP 8.73, HBA 15, HBD 0, PSA 120.53, QED 0.04
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccccc1
InChIKey: FBHZWMCHPUGZRM-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.37, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccc2c(c1)OCO2
InChIKey: YCUFFCKRBVGCAI-NSIKDUERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.37, ALogP 2.1, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc(O)cc1
InChIKey: MMWGSUYGZVUNCC-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.34, ALogP 2.4, HBA 6, HBD 2, PSA 83.39, QED 0.65
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: OZGASTZOHHWYOH-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.36, ALogP 2.7, HBA 6, HBD 1, PSA 72.39, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCO2
InChIKey: BSRSIUKJQSEGFR-MLPAPPSSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.35, ALogP 2.42, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCCO2
InChIKey: AMAGLSOYOINTBJ-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.37, ALogP 2.47, HBA 7, HBD 1, PSA 81.62, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccccc2)C(=O)N1C
InChIKey: HCFGGURFFGSIKM-BENRWUELSA-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 243.31, ALogP 1.86, HBA 3, HBD 1, PSA 44.7, QED 0.82
Compound (SMILES): CCCNC1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1C
InChIKey: LOZCTJFVVWWJQE-WQLSENKSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 1.88, HBA 6, HBD 1, PSA 72.39, QED 0.8
Compound (SMILES): CCCNC1=N/C(=C\c2ccccc2O)C(=O)N1C
InChIKey: IHKPHJVJQJQFDE-LUAWRHEFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.56, HBA 4, HBD 2, PSA 64.93, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OC(F)(F)O3)C(=O)N1C
InChIKey: IQYDOSBKHLGWRO-YFHOEESVSA-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 323.3, ALogP 2.18, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CCCNC1=N/C(=C\c2ccc(Br)cc2)C(=O)N1C
InChIKey: AXGOMSKWSVKSPC-XFXZXTDPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.21, ALogP 2.62, HBA 3, HBD 1, PSA 44.7, QED 0.87
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): O=C1NC(NCC2CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: NNLAIIGSWMAAOG-WZUFQYTHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 285.3, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.82
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-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 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): C[C@H]([C@@H]1CCCCN1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PYTZAOWKBPBLJL-OSFZIUFISA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH pathway in mouse Shh Light2 cells after 40 hrs by Gli-dependent luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.64, ALogP 5.7, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IGIXYXVUVNCJKR-BWSPQERTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1535.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YQHWSLNEVVWJMG-MCCVLQGJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1530.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: REDJMWJKGVPBKU-OUMHZCMBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1658.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UYMDXFFNBAVFHA-YIDBDAGKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1803.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VOJDPJLNBYWJQM-AWIZLJHQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1640.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HVYIKIHVWWWQOH-KOXLJWOGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1786.95
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVFXYVOJPRQVAK-AHHSRBHISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2043.21
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: APVXBFBAVQYGRD-ISLYRVAYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.5, ALogP 5.97, HBA 2, HBD 1, PSA 54.37, QED 0.26
Compound (SMILES): N#C[Se]Cc1ccccc1
InChIKey: WSKWDMOVMQKKQI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 196.11
Compound (SMILES): CCCN(CCC)c1c(C)ncc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: OYZDKZNPRWAENE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF-1 receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.35, ALogP 7.14, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC(CC)CC
InChIKey: SJHYFBOIWLBZQD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 366.34, ALogP 6.18, HBA 3, HBD 1, PSA 37.81, QED 0.64
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2OC)c(CC)nc1NC(CC)CC
InChIKey: XLUVAJCDSFXIDU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 357.5, ALogP 4.89, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(CC)nc1NC(CC)CC
InChIKey: MDSPZTORNYELFQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 411.47, ALogP 5.78, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nc(CC)c(NC(CC)CC)nc2CC)c(OC)c1
InChIKey: FNDIJLAXENFKMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 371.53, ALogP 5.28, HBA 5, HBD 1, PSA 56.27, QED 0.62
Compound (SMILES): CCc1nc(-c2ccc(OC(C)C)cc2OC)c(CC)nc1NC(CC)CC
InChIKey: GZOXBGQDEGRMNO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.55, ALogP 5.66, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CCc1nc(-c2ccc(C)cc2OC)c(CC)nc1NC(CC)CC
InChIKey: XNUQKEHOARAXIL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 341.5, ALogP 5.19, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): CCc1nc(-c2ccc(C(F)(F)F)cc2OC)c(CC)nc1NC(CC)CC
InChIKey: HFUMVSYUZMZPHJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 395.47, ALogP 5.9, HBA 4, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2O)c(CC)nc1NC(CC)CC
InChIKey: ROTCLVQDMCABPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.47, ALogP 4.58, HBA 5, HBD 2, PSA 67.27, QED 0.73
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2OC(F)(F)F)c(CC)nc1NC(CC)CC
InChIKey: UTJKWHBHHYMSMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 411.47, ALogP 5.78, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CCCC3)n2C)n(C)c1=O
InChIKey: BBMNPXACGURNQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 22810 nM (pChEMBL 4.639999866485596)
Descriptors: MW 292.34, ALogP 0.54, HBA 7, HBD 0, PSA 71.05, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(OCCCc3ccccc3)n2C)n(C)c1=O
InChIKey: AUBFXQRKTWFZBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 69335 nM (pChEMBL 4.159999847412109)
Descriptors: MW 328.37, ALogP 0.98, HBA 7, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: JCVDCQUBUORXOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: RZISBMGQTVZYRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CC=CCC3)n2C)n(C)c1=O
InChIKey: LSFNRECFUWLSQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 13755 nM (pChEMBL 4.860000133514404)
Descriptors: MW 304.35, ALogP 0.71, HBA 7, HBD 0, PSA 71.05, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CCCCC3)n2C)n(C)c1=O
InChIKey: BBNKAUMJPWKIPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 18415 nM (pChEMBL 4.739999771118164)
Descriptors: MW 306.37, ALogP 0.93, HBA 7, HBD 0, PSA 71.05, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccccc3)n2C)n(C)c1=O
InChIKey: QLZYGYDYCYXHIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 20350 nM (pChEMBL 4.690000057220459)
Descriptors: MW 330.34, ALogP 0.43, HBA 8, HBD 0, PSA 80.28, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOCc3ccccc3)n2C)n(C)c1=O
InChIKey: DGRYDLBMVMQPGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3772 nM (pChEMBL 5.420000076293945)
Descriptors: MW 344.37, ALogP 0.57, HBA 8, HBD 0, PSA 80.28, QED 0.61
Compound (SMILES): CC(C)CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: SZLOOMJZVZHPSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.38, ALogP 1.18, HBA 7, HBD 0, PSA 71.05, QED 0.75
Compound (SMILES): CC(C)CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: AVUUYGRJEZCAIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 27340 nM (pChEMBL 4.559999942779541)
Descriptors: MW 280.33, ALogP 0.4, HBA 7, HBD 0, PSA 71.05, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: XPLFQPMQLCSNFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 364.79, ALogP 1.08, HBA 8, HBD 0, PSA 80.28, QED 0.63