lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(N(C(C)=O)C3CCOCC3)CC1)C(=O)C2
InChIKey: KOCISMZSDGPGDO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 569.14, ALogP 5.95, HBA 5, HBD 0, PSA 68.31, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(N(CCCO)C(C)=O)CC1)C(=O)C2
InChIKey: TXQHPLXXTHRHRP-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 543.1, ALogP 5.15, HBA 5, HBD 1, PSA 79.31, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(C)=O)CC1)C(=O)C2
InChIKey: JSYUFMRMPYXXDZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 470.01, ALogP 5.76, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(C)(C)O)CC1)C(=O)C2
InChIKey: SIHFKJRRMJZERL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.05, ALogP 5.94, HBA 4, HBD 1, PSA 59, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(O)C3CCOCC3)CC1)C(=O)C2
InChIKey: ZKJZNJOLPMJKMR-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 542.12, ALogP 5.96, HBA 5, HBD 1, PSA 68.23, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(=O)C3CCOCC3)CC1)C(=O)C2
InChIKey: ULFMQCWOJYGSHM-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 540.1, ALogP 6.16, HBA 5, HBD 0, PSA 65.07, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(C1CCC(C(=O)C3CCOCC3)CC1)C(=O)C2
InChIKey: ULFMQCWOJYGSHM-VDHQHCSHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 540.1, ALogP 6.16, HBA 5, HBD 0, PSA 65.07, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@@H](c1ccc(Cl)cc1)N(C1CCC(C(=O)C3CCOCC3)CC1)C(=O)C2
InChIKey: ULFMQCWOJYGSHM-VDOBOPNRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 4546 nM (pChEMBL 5.340000152587891)
Descriptors: MW 540.1, ALogP 6.16, HBA 5, HBD 0, PSA 65.07, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(C)(O)C3CCOCC3)CC1)C(=O)C2
InChIKey: REAPGKBAMYKPTR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 556.14, ALogP 6.35, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(C1CCC(C(O)c3cccc(F)c3)CC1)C(=O)C2
InChIKey: CAAYSKRGLOUQCW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 552.09, ALogP 7.04, HBA 4, HBD 1, PSA 59, QED 0.34
Compound (SMILES): CCC(O)(c1cccc(F)c1)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
InChIKey: VQPLOUWRQXWRQX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 580.14, ALogP 7.61, HBA 4, HBD 1, PSA 59, QED 0.3
Compound (SMILES): CCCCC(C)(O)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
InChIKey: DQUIDHIGYCDUAW-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-MDM2 and p53-MDM4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, human MDM2 protein (amino acids 2-188) and human MDM4 protein (amino acids 2-185), tagged with a C-terminal biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm.
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 528.13, ALogP 7.11, HBA 4, HBD 1, PSA 59, QED 0.38
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C
InChIKey: HUEWRESCAVAJOC-XHPQRKPJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 472.58, ALogP 5.48, HBA 6, HBD 1, PSA 68.51, QED 0.57
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1ONC(=O)OC(C)(C)C
InChIKey: ZFNMPWYYVXVYGG-ZXVVBBHZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 516.59, ALogP 5.62, HBA 7, HBD 1, PSA 94.81, QED 0.5
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)n1C[C@H]1CCCO1
InChIKey: XCRYLYGBCHEYDB-MTEQBEEASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 496.57, ALogP 4.74, HBA 6, HBD 1, PSA 69.78, QED 0.61
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)C
InChIKey: MSJGOFNCTCBMJX-PLRJNAJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 458.55, ALogP 5.09, HBA 6, HBD 1, PSA 68.51, QED 0.59
Compound (SMILES): CCCCn1nc(C2(C)CC2)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C
InChIKey: RJQGJSJGFPCHPC-XHPQRKPJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 470.56, ALogP 5.24, HBA 6, HBD 1, PSA 68.51, QED 0.56
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N/C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)n1CC1CC1
InChIKey: CKWFIWQFNRMBNW-RRAHZORUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.55, ALogP 4.98, HBA 5, HBD 1, PSA 60.55, QED 0.63
Compound (SMILES): CC(C)(C)NOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)nn1CC1CCCCO1
InChIKey: JLBOVSCGDXMEQU-HFTWOUSFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 514.61, ALogP 5.25, HBA 7, HBD 1, PSA 77.74, QED 0.55
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1/N=N/C(C)(C)C
InChIKey: UQARRUCEGYKRGW-FVLDVUFWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.58, ALogP 6.68, HBA 6, HBD 0, PSA 71.97, QED 0.46
Compound (SMILES): CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)cc(C(C)(C)C)n1C
InChIKey: DQPTWKWSGHIQJD-RRAHZORUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 468.56, ALogP 5.37, HBA 5, HBD 1, PSA 60.55, QED 0.58
Compound (SMILES): CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1O/N=C(\C)C(C)(C)C
InChIKey: ZNOGKJUIYYBRIS-FYKOKHORSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer.
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 498.62, ALogP 6.6, HBA 6, HBD 0, PSA 68.84, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nnc2c1
InChIKey: NDUAHACMVSARNG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 470.58, ALogP 4.78, HBA 7, HBD 2, PSA 96.18, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)NCCN4CCCC4)cs3)nnc2c1
InChIKey: BOQLSYBMPFBUNE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.63, ALogP 4.64, HBA 8, HBD 2, PSA 95.93, QED 0.39
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: QFUXJZMXUXQIIB-FXBGSENESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.33, ALogP 3.2, HBA 7, HBD 4, PSA 110.99, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br)C(C)(C)O
InChIKey: XJQPUMGIUIXVMH-XIVKRJNJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.56
Compound (SMILES): C[C@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: LPPPFWQCXCFAAN-NEDPPGOKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.31, ALogP 3.17, HBA 7, HBD 3, PSA 108.19, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1Br)C(C)(C)O
InChIKey: RYQTYXLOEDUZBQ-TYUJQUHCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.39, ALogP 4.12, HBA 7, HBD 4, PSA 110.99, QED 0.5
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(=O)(CC3CC3)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br
InChIKey: ZYCZBHOTFFLHPY-RHQOBYNCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 604.67
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(S(=N)(=O)CC3CC3)cc2)ncc1Br)C(C)(C)O
InChIKey: WXFGSMZOKBRNIJ-RKWVHCRBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 468.42, ALogP 4.37, HBA 7, HBD 4, PSA 110.99, QED 0.46
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(S(=O)(=NS(=O)(=O)CC[Si](C)(C)C)C3CCCC3)cc2)ncc1Br)C(C)(C)O
InChIKey: FSTHQQCZUGMTKG-RPLKYZAMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 646.75
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(S(=N)(=O)C3CCCC3)cc2)ncc1Br)C(C)(C)O
InChIKey: PLXAEHIIAZHAND-RNHBAAACSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.45, ALogP 4.9, HBA 7, HBD 4, PSA 110.99, QED 0.45
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(S(=O)(CC=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br)C(C)(C)O
InChIKey: GUQGZGWZZNIUIH-LXAPUOBYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 620.67
Compound (SMILES): C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc(S(=O)(CC=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br
InChIKey: GXLXGKDGYHMQHG-AZFZMOAFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 606.64
Compound (SMILES): C[C@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(CCO)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br
InChIKey: XMMSPSBDKCHHAF-FOCZCJQRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 609.64
Compound (SMILES): COc1cc(Nc2ncc(Br)c(O[C@H](C)[C@H](C)O)n2)ccc1S(C)(=N)=O
InChIKey: JQLOWVFMFQYNIP-LFYNBYACSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.34, ALogP 3.17, HBA 8, HBD 3, PSA 117.42, QED 0.6
Compound (SMILES): CN=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1
InChIKey: GEICEYBJACBCSI-CPYOLTPOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.36, ALogP 3.25, HBA 7, HBD 3, PSA 99.5, QED 0.65
Compound (SMILES): CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1
InChIKey: DLNVXQGIVOPKFV-KTDAUSLXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.42, ALogP 4.17, HBA 8, HBD 3, PSA 125.8, QED 0.52
Compound (SMILES): CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1
InChIKey: HNMARRTVPIAGPR-GZWOMBDOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.39, ALogP 3.78, HBA 8, HBD 3, PSA 125.8, QED 0.54
Compound (SMILES): CCOC(=O)N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1
InChIKey: KZTJASZKBUWOAR-LOTLZRDFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.45, ALogP 3.79, HBA 9, HBD 3, PSA 135.03, QED 0.42
Compound (SMILES): CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1
InChIKey: UEZCXGAWLVJWFC-JNQZTWDXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516.42, ALogP 3.4, HBA 9, HBD 3, PSA 135.03, QED 0.46
Compound (SMILES): CCOC(=O)N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1
InChIKey: HATXFEHOSXEUOA-BWFPZVSSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 514.45, ALogP 4.56, HBA 8, HBD 3, PSA 125.8, QED 0.47
Compound (SMILES): CCOC(=O)N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1
InChIKey: HCZOVFUFNUCZIL-NRSAYIQQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 500.42, ALogP 4.17, HBA 8, HBD 3, PSA 125.8, QED 0.49
Compound (SMILES): CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1C
InChIKey: QRFLQPASPZXMRX-BWFPZVSSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.45, ALogP 4.48, HBA 8, HBD 3, PSA 125.8, QED 0.49
Compound (SMILES): CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1C
InChIKey: IKUYWTLLGLHBDR-NRSAYIQQSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.42, ALogP 4.09, HBA 8, HBD 3, PSA 125.8, QED 0.52
Compound (SMILES): CCOC(=O)N=S(=O)(CC)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@H](C)O)n2)cc1
InChIKey: REXVDVJGJLCSGU-ZDOIGZRISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 501.4, ALogP 4.13, HBA 8, HBD 2, PSA 123, QED 0.55
Compound (SMILES): CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@H](C)O)n2)cc1
InChIKey: QENSBTHLGFPXQZ-ZTRAIXJASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.38, ALogP 3.74, HBA 8, HBD 2, PSA 123, QED 0.61
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@H](C)O)n2)cc1
InChIKey: JWOJZWRKDLDOEO-XGJBOMSMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.38, ALogP 3.22, HBA 8, HBD 4, PSA 120.22, QED 0.46
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1
InChIKey: KAAFPSZABFPQAX-CPYOLTPOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)ccc1S(C)(=N)=O
InChIKey: GJVPWZGJUOVEBA-CPYOLTPOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.36, ALogP 3.51, HBA 7, HBD 4, PSA 110.99, QED 0.56
Compound (SMILES): CCOc1nc(Nc2ccc(S(=N)(=O)CC)cc2)ncc1Br
InChIKey: ARRKXMMPNGFEAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.29, ALogP 3.81, HBA 6, HBD 2, PSA 87.96, QED 0.79
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(C)(=O)=NS(=O)(=O)CC[Si](C)(C)C)cc2)ncc1Br
InChIKey: ABRBNWJYESXFLE-PWSAKUHLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 564.6
Compound (SMILES): C=S(N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1
InChIKey: RUBJVVPNQNTSNY-UNQQDFMRSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.3, ALogP 1.72, HBA 6, HBD 4, PSA 113.16, QED 0.55
Compound (SMILES): CCC(C)Sc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: YEPIOFDLMGAKEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.38, ALogP 4.91, HBA 6, HBD 2, PSA 78.73, QED 0.52
Compound (SMILES): CC(O)CSc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: BMCMBYDRKUTWFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.35, ALogP 3.49, HBA 7, HBD 3, PSA 98.96, QED 0.49
Compound (SMILES): CC(O)C(C)Sc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: DULGHLDQYKRXTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.38, ALogP 3.88, HBA 7, HBD 3, PSA 98.96, QED 0.47
Compound (SMILES): CCC(Sc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br)C(C)O
InChIKey: MKCHHXTWUNRKMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.41, ALogP 4.27, HBA 7, HBD 3, PSA 98.96, QED 0.43
Compound (SMILES): CC(Sc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br)C(C)(C)O
InChIKey: VAFGRMAYAKICTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.41, ALogP 4.27, HBA 7, HBD 3, PSA 98.96, QED 0.45
Compound (SMILES): CCC(Sc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br)C(C)(C)O
InChIKey: CTBIJMZOVXFZMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.44, ALogP 4.66, HBA 7, HBD 3, PSA 98.96, QED 0.41
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(S(=N)(=O)CCO)cc2)ncc1Br)C(C)(C)O
InChIKey: WFNUAOKMXUQUHV-TYUJQUHCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.38, ALogP 2.95, HBA 8, HBD 5, PSA 131.22, QED 0.41
Compound (SMILES): C[C@H](Nc1nc(Nc2ccc(S(=N)(=O)CCO)cc2)ncc1Br)C(C)(C)O
InChIKey: WFNUAOKMXUQUHV-QLWIJMGASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.38, ALogP 2.95, HBA 8, HBD 5, PSA 131.22, QED 0.41
Compound (SMILES): C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc(S(=N)(=O)CCO)cc2)ncc1Br
InChIKey: KJSJBGZSEZVHMS-CTCMXSBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.36, ALogP 2.56, HBA 8, HBD 5, PSA 131.22, QED 0.42
Compound (SMILES): COc1cc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)ccc1S(C)(=N)=O
InChIKey: GNODSQUZRSUVER-MVVIKVQCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.36, ALogP 3.21, HBA 8, HBD 4, PSA 120.22, QED 0.52
Compound (SMILES): COc1cc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)ccc1S(C)(=N)=O
InChIKey: GNODSQUZRSUVER-QILFFNKJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.36, ALogP 3.21, HBA 8, HBD 4, PSA 120.22, QED 0.52
Compound (SMILES): CN=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1OC
InChIKey: IFRYUGXGLYZVSY-LOMOHKHYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.38, ALogP 3.26, HBA 8, HBD 3, PSA 108.73, QED 0.58
Compound (SMILES): CN=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1OC
InChIKey: IFRYUGXGLYZVSY-AXFCNIPNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.38, ALogP 3.26, HBA 8, HBD 3, PSA 108.73, QED 0.58
Compound (SMILES): COc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)ccc1S(C)(=N)=O
InChIKey: VEMUNZLIOXAWMA-VQLJPOJZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.38, ALogP 3.6, HBA 8, HBD 4, PSA 120.22, QED 0.5
Compound (SMILES): C[C@H](Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br)C(C)(C)O
InChIKey: XJQPUMGIUIXVMH-QEZCQBAUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.56
Compound (SMILES): COC[C@@H](Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br)[C@@H](C)O
InChIKey: CXDXSBLYPKFPLO-VXMTXHJISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.36, ALogP 2.83, HBA 8, HBD 4, PSA 120.22, QED 0.49
Compound (SMILES): COC[C@H](Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br)[C@H](C)O
InChIKey: CXDXSBLYPKFPLO-WSQDCVBFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.36, ALogP 2.83, HBA 8, HBD 4, PSA 120.22, QED 0.49
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1
InChIKey: JWOJZWRKDLDOEO-KOAHPMOKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.38, ALogP 3.22, HBA 8, HBD 4, PSA 120.22, QED 0.46
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1
InChIKey: JWOJZWRKDLDOEO-MECYXVKMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.38, ALogP 3.22, HBA 8, HBD 4, PSA 120.22, QED 0.46
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1
InChIKey: BIOJVWLNPPOUGW-RRSIMWOXSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.38, ALogP 3.98, HBA 7, HBD 4, PSA 110.99, QED 0.52
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)cc1
InChIKey: BIOJVWLNPPOUGW-AIGWJHGLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.38, ALogP 3.98, HBA 7, HBD 4, PSA 110.99, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)ccc1S(C)(=N)=O
InChIKey: GKJRCQIJVHMRJB-RRSIMWOXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.38, ALogP 3.9, HBA 7, HBD 4, PSA 110.99, QED 0.54