lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Affinity Biochemical interaction (Enzymatic activity assay) EUB0000686a CDK6
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system assessed as inhibition constant by ELISA analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST tagged human recombinant EGFR (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 in human MCF7 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus insect cell expression system in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 in human MCF7 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged wild-type human c-MET (956 to 1390 residues) extracted from baculovirus infected Sf21 cells using 5-FAM-KKKKEEIYFFF-CONH2 as substrate preincubated for 30 mins followed by ATP addition measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition Assay: LANCE method of PerkinElmer Inc. was used in the assay, and recombinant CDK4/CyclinD3 (Item No.: 04-105) and CDK6/CyclinD3 (Item No.: 04-107) kinases were purchased from Cama Biosciences, Inc. Substrate ULight-MBP (Item No.: TRF0109) and Eu-labeled anti-MBP antibody (Item No.: TRF0201) were purchased from PerkinElmer. HEPES PH7.5 (Item No.: #15630080), DTT (Item No.: # D1532), MgCl2 (Item No.: # AM9530G), EGTA (Item No.: # E1219), and EDTA (Item No.: # AM9260G) were purchased from Life Technology. Firstly, a 1× buffer solution A (50 mM HEPES, PH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween 20 and 2 mM DTT) was prepared. A compound to be tested was dissolved in DMSO to 1 mM, serially diluted with DMSO, and then diluted 25-fold with the buffer solution A (final concentration of DMSO: 1%). CDK4/CyclinD3 and CDK6/CyclinD3 were diluted respectively with the buffer solution A. Finally, the buffer solution A was used to prepare the substrate and ATP. 4 μl of CDK4/CyclinD3 (final concentration: 2 nM) or CDK6/CyclinD3 (final concentration: 4 nM), 2 μl of the diluted compound, and 4 μl of a mixture of the substrate (final concentration: 50 nM) and ATP (final concentration: 200 μM) were added to reaction wells, and the resulting mixture was kept at room temperature to react for 1 h. Then, an EDTA solution was added to terminate the reaction, and Eu-labeled anti-MBP antibody was added and the resulting mixture was incubated at room temperature for additional 1 h. EnVision was used to read fluorescent signals (excitation wavelength: 320 nM, emission wavelength: 615 nM and 650 nM).
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged recombinant human c-MET D1228N mutant (956 to end residues) extracted from baculovirus infected Sf9 cells using 5-FAM-KKKKEEIYFFF-CONH2 as substrate preincubated for 30 mins followed by ATP addition measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition Assay: LANCE method of PerkinElmer Inc. was used in the assay, and recombinant CDK4/CyclinD3 (Item No.: 04-105) and CDK6/CyclinD3 (Item No.: 04-107) kinases were purchased from Cama Biosciences, Inc. Substrate ULight-MBP (Item No.: TRF0109) and Eu-labeled anti-MBP antibody (Item No.: TRF0201) were purchased from PerkinElmer. HEPES PH7.5 (Item No.: #15630080), DTT (Item No.: # D1532), MgCl2 (Item No.: # AM9530G), EGTA (Item No.: # E1219), and EDTA (Item No.: # AM9260G) were purchased from Life Technology. Firstly, a 1× buffer solution A (50 mM HEPES, PH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween 20 and 2 mM DTT) was prepared. A compound to be tested was dissolved in DMSO to 1 mM, serially diluted with DMSO, and then diluted 25-fold with the buffer solution A (final concentration of DMSO: 1%). CDK4/CyclinD3 and CDK6/CyclinD3 were diluted respectively with the buffer solution A. Finally, the buffer solution A was used to prepare the substrate and ATP. 4 μl of CDK4/CyclinD3 (final concentration: 2 nM) or CDK6/CyclinD3 (final concentration: 4 nM), 2 μl of the diluted compound, and 4 μl of a mixture of the substrate (final concentration: 50 nM) and ATP (final concentration: 200 μM) were added to reaction wells, and the resulting mixture was kept at room temperature to react for 1 h. Then, an EDTA solution was added to terminate the reaction, and Eu-labeled anti-MBP antibody was added and the resulting mixture was incubated at room temperature for additional 1 h. EnVision was used to read fluorescent signals (excitation wavelength: 320 nM, emission wavelength: 615 nM and 650 nM).
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: TBD: TBD
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: TBD: TBD
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 12.23 nM (pChEMBL 7.909999847412109)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: TBD: TBD
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 23.62 nM (pChEMBL 7.630000114440918)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR in vitro assay: Kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1× PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Kinase Assay (ALK): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, black 384-well plate (Corning Cat. #4514) 1. 2.5 uL-4x Test Compound or 100 nL 100x plus 2.4 uL kinase buffer; 2. 5 uL-2x Peptide/Kinase Mixture; 3. 2.5 uL-4xATP Solution; 4. 30-second plate shake; 5. 60-minute Kinase Reaction incubation at room temperature; 6. 5 uL-Development Reagent Solution; 7. 30-second plate shake; 8. 60-minute Development Reaction incubation at room temperature; 9. Read on fluorescence plate reader and analyze the data.Â  Kinase-Specific Assay Conditions:The 2xALK/Tyr 01 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA. The final 10 uL Kinase Reaction consists of 4.25-96 ng ALK and 2 uM Tyr 01 in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA. After the 1 hour Kinase Reaction incubation, 5 uL of a 1:256 dilution of Development Reagent B is added.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Assay (EGFR/L858R): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, black 384-well plate (Corning Cat. #4514)1. 2.5 μL—4× Test Compound or 100 nL 100× plus 2.4 μL kinase buffer;2. 5 μL—2× Peptide/Kinase Mixture;3. 2.5 μL—4×ATP Solution;4. 30-second plate shake;5. 60-minute Kinase Reaction incubation at room temperature;6. 5 μL—Development Reagent Solution;7. 30-second plate shake;8. 60-minute Development Reaction incubation at room temperature;9. Read on fluorescence plate reader and analyze the data.Kinase-Specific Assay Conditions: The 2×EGFR (ErbB1) L858R/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 4 mM MnCl2, 1 mM EGTA, 2 mM DTT. The final 10 μL Kinase Reaction consists of 0.2-3.36 ng EGFR (ErbB1) L858R and 2 μM Tyr 04 in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 2 mM MnCl2, 1 mM EGTA, 1 mM DTT. After the 1 hour Kinase Reaction incubation, 5 μL of a 1:64 dilution of Development Reagent B is added.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Assay (EGFR): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, black 384-well plate (Corning Cat. #4514)1. 2.5 μL—4× Test Compound or 100 nL 100× plus 2.4 μL kinase buffer;2. 5 μL—2× Peptide/Kinase Mixture;3. 2.5 μL—4×ATP Solution;4. 30-second plate shake;5. 60-minute Kinase Reaction incubation at room temperature;6. 5 μL—Development Reagent Solution;7. 30-second plate shake;8. 60-minute Development Reaction incubation at room temperature;9. Read on fluorescence plate reader and analyze the data.Kinase-Specific Assay Conditions: The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 4 mM MnCl2, 1 mM EGTA, 2 mM DTT. The final 10 μL Kinase Reaction consists of 1.1-8 ng EGFR (ErbB1) and 2 μM Tyr 04 in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 2 mM MnCl2, 1 mM EGTA, 1 mM DTT. After the 1 hour Kinase Reaction incubation, 5 μL of a 1:64 dilution of Development Reagent B is added.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR DM T790M/L858R mutant (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused NPM1-ALK (1 to 680 residues) expressed in baculovirus expression system using Srctide as substrate measured after 1 hr by off-chip mobility shift assay relative to control
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 580.76, ALogP 3.77, HBA 11, HBD 2, PSA 115.82, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIKey: WKDACQVEJIVHMZ-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A/TPX2 (unknown origin) pre-incubated for 1 hr followed by FL-Kemptide substrate and ATP addition
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.66, ALogP 4.62, HBA 5, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIKey: WKDACQVEJIVHMZ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B/INCENP (unknown origin) pre-incubated for 1 hr followed by FL-PKAtide substrate and ATP addition
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.66, ALogP 4.62, HBA 5, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIKey: WKDACQVEJIVHMZ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B/INCENP (unknown origin) assessed as affinity constant pre-incubated for 1 hr followed by FL-PKAtide substrate and ATP addition
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 504.66, ALogP 4.62, HBA 5, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/CyclinD3 by enzymatic radiometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/CyclinT1 by enzymatic radiometric assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) transformed in mouse BaF3 cells by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.76, ALogP 3.77, HBA 11, HBD 2, PSA 115.82, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant full-length human CDK6/cyclinD3 using histone H1 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) transformed in mouse BaF3 cells by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 580.76, ALogP 3.77, HBA 11, HBD 2, PSA 115.82, QED 0.39
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) expressed in mouse 3T3 cells assessed as growth inhibition measured after 2 days by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 580.76, ALogP 3.77, HBA 11, HBD 2, PSA 115.82, QED 0.39
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse 3T3 cells assessed as growth inhibition measured after 2 days by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 580.76, ALogP 3.77, HBA 11, HBD 2, PSA 115.82, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/CyclinD1 (unknown origin) assessed as reduction in retinoblastoma phosphorylation at S473 residue by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA (unknown origin) assessed as reduction in TAMRA tagged peptide substrate phosphorylation by fluorescence polarization assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 in human MCF7 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 in human MCF7 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: LZJQCUMSHCBUKK-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GTA 3 receptor
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JLUQWCZYPJKNMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 372.87, ALogP 4.05, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1c2ccccc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CPFAMVVFLCOFSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 354.88, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: APDUBUJHUYQKMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 365.4, ALogP 3.69, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(CCCOc3ccc(F)cc3)CC2)nc1
InChIKey: VFOLOUVNAQBRDB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 329.42, ALogP 3.12, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCCSc3ccc(F)cc3)CC2)nc1
InChIKey: FLNJSRMYQSEHEU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.49, ALogP 3.83, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillation counting
Measurement: Ki = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor by PDSP assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: HOTDSHUZUQSKJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.28, ALogP 4.45, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: KKCBTRGIGVWQFK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by direct assay in presence of oxygen depleting system
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.27, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: JEEOGRYTTNEULC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.23, ALogP 4.49, HBA 5, HBD 1, PSA 55.11, QED 0.65
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human recombinant D3 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: SMOPKEHQPPXRSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 617.59, ALogP 5.29, HBA 7, HBD 5, PSA 154.21, QED 0.15
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O
InChIKey: QDPLDWHKADLDOC-UTLPMFLDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1-mediated PGE2 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.64, ALogP 7.2, HBA 5, HBD 3, PSA 87.6, QED 0.26
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: GGXPSOYEDIWMFG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition for 2 to 4 hrs by fluorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 441.72, ALogP 1.92, HBA 4, HBD 5, PSA 161.23, QED 0.42
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: ATRSFRGWPPYVGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): C#CCN(C)Cc1ccc(O)c2ncccc12
InChIKey: FQFLPZZATVCNLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Mixed type inhibition of MAOB (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 226.28, ALogP 2.01, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KPVIXBKIJXZQJX-FCEONZPQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human Caco-2 cells using digoxin as substrate
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 507.74, ALogP 3.87, HBA 7, HBD 3, PSA 109.85, QED 0.38
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: LZJQCUMSHCBUKK-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53