lovingscience/chembl-v37-raw-activities huggingface dataset:
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human 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 45,000xg 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 5 ug/well for human 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 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 498.62, ALogP 6.6, HBA 6, HBD 0, PSA 68.84, QED 0.33
Compound (SMILES): CCC1CC1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
InChIKey: GCEYGBNIYJGZTN-VFEGXOQVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition Assay: The inhibitory activity of certain compounds against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 860.22, ALogP 4.63, HBA 8, HBD 4, PSA 177.33, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: WSBLEXWNOGBBAD-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 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.59, ALogP 5.54, HBA 7, HBD 2, PSA 83.4, QED 0.37
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCCN4CCN(C)CC4)c3)nnc2c1
InChIKey: NXFDGFFWAASZQS-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 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.66, ALogP 5.38, HBA 7, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCCN4CCN(C)CC4)cc3)nnc2c1
InChIKey: BJSOLGJICLKREX-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 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.66, ALogP 5.38, HBA 7, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2c1
InChIKey: VATOEUXNKZGEPM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids 561 to end) using poly(glu4tyr) substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 466.59, ALogP 4.75, HBA 6, HBD 1, PSA 74.25, QED 0.47
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nnc2c1
InChIKey: NDUAHACMVSARNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
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: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: 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 = 240 nM (pChEMBL 6.619999885559082)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: 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 646.75
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(S(=N)(=O)C3CCCC3)cc2)ncc1Br)C(C)(C)O
InChIKey: PLXAEHIIAZHAND-RNHBAAACSA-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 = 83 nM (pChEMBL 7.079999923706055)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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: 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 = 130 nM (pChEMBL 6.889999866485596)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 37 nM (pChEMBL 7.429999828338623)
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 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 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: 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 = 56 nM (pChEMBL 7.25)
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: 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 = 450 nM (pChEMBL 6.349999904632568)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: 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 = 57 nM (pChEMBL 7.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: 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 = 270 nM (pChEMBL 6.570000171661377)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
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: 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 = 89 nM (pChEMBL 7.050000190734863)
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 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 < 10 nM (pChEMBL 8)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.44, ALogP 4.66, HBA 7, HBD 3, PSA 98.96, QED 0.41
Compound (SMILES): CC(CO)Sc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: WWAYNSNYYIIADR-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.35, ALogP 3.49, HBA 7, HBD 3, PSA 98.96, QED 0.49
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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-ZNTSSAEJSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.36, ALogP 2.56, HBA 8, HBD 5, PSA 131.22, QED 0.42
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 = 3 nM (pChEMBL 8.520000457763672)
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: 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 = 31 nM (pChEMBL 7.510000228881836)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: 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 = 16 nM (pChEMBL 7.800000190734863)
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: 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 = 29 nM (pChEMBL 7.539999961853027)
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 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 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: 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 = 64 nM (pChEMBL 7.190000057220459)
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)Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: QFUXJZMXUXQIIB-FVOQNFDRSA-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 414.33, ALogP 3.2, HBA 7, HBD 4, PSA 110.99, QED 0.58
Compound (SMILES): COC[C@@H](Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br)[C@@H](C)O
InChIKey: CXDXSBLYPKFPLO-VXMTXHJISA-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 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 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 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: 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 = 470 nM (pChEMBL 6.329999923706055)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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-KFFJFEDVSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.54
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: 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 = 32 nM (pChEMBL 7.5)
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: 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 3.9, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)ccc1S(C)(=N)=O
InChIKey: GKJRCQIJVHMRJB-AIGWJHGLSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.38, ALogP 3.9, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: CJGRDNJVZKGEBB-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.3, ALogP 3.84, HBA 6, HBD 3, PSA 90.76, QED 0.73
Compound (SMILES): CCC(CO)Sc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: GLHAYKFNIDJXMB-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.38, ALogP 3.88, HBA 7, HBD 3, PSA 98.96, QED 0.45
Compound (SMILES): CC(C)(O)CSc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
InChIKey: XUECOEIJYADXBH-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): O=C(O)CCNC(=O)c1ccc(C(Nc2ccc(-n3cnc(C(F)(F)F)c3)nc2)C2CCCC2)cc1
InChIKey: KZWVSKJOXJGUQM-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.51, ALogP 4.83, HBA 6, HBD 3, PSA 109.14, QED 0.39
Compound (SMILES): CCCC(Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1F
InChIKey: IFEZFNOAFDDSJQ-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.46, ALogP 4.58, HBA 6, HBD 3, PSA 109.14, QED 0.36
Compound (SMILES): CCCC(Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1C
InChIKey: UHKIKNAFTJHJQZ-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 489.5, ALogP 4.75, HBA 6, HBD 3, PSA 109.14, QED 0.38
Compound (SMILES): CC1(C)CC(C(Nc2ccc(-n3cc(C(F)(F)F)cn3)nc2)c2ccc(C(=O)NCCC(=O)O)cc2)C1
InChIKey: FNEBFXHBMCLZJO-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.54, ALogP 5.08, HBA 6, HBD 3, PSA 109.14, QED 0.37
Compound (SMILES): Cc1cc(-n2cc(C(F)(F)F)cn2)ccc1C(Nc1ccc(C(=O)NCCC(=O)O)cn1)C1CCCCC1
InChIKey: JJPWRRLNNWIOGE-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 529.56, ALogP 5.53, HBA 6, HBD 3, PSA 109.14, QED 0.34
Compound (SMILES): CCCC(Nc1ccc(-n2cnc(-c3ccccc3)c2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: HMLQJZPZWHDYKS-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 483.57, ALogP 5.09, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): CCCC(Oc1cc(C)c(-n2cc(Cl)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: YSXQMXDWLYELFV-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.97, ALogP 5.27, HBA 5, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): Cc1cc(OC(c2ccc(C(=O)NCCC(=O)O)cc2)C2CCC2)cc(C)c1-n1cc(C(F)(F)F)cn1
InChIKey: CLTIPYUCTVVDMY-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.53, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): CCCC(Nc1ccc(-n2cc(-c3ccccc3)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: VRQOXMOCYHOPGD-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 483.57, ALogP 5.09, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): Cc1cc(C(Nc2ccc(C(=O)NCCC(=O)O)cn2)C2CCCC2)cc(C)c1-n1cc(C(F)(F)F)cn1
InChIKey: CCMSZNRJWBLATB-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Glucagon SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptors.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 529.56, ALogP 5.45, HBA 6, HBD 3, PSA 109.14, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(-c1ccccn1)n2CCCO)NO
InChIKey: IKNHRCJRYGVRLA-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 338.37, ALogP 2, HBA 6, HBD 3, PSA 100.27, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCc1ccccn1)NO
InChIKey: RHGPUIOPSDWMQN-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 412.49, ALogP 3.98, HBA 5, HBD 2, PSA 80.04, QED 0.26
Compound (SMILES): CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCc1ccccn1
InChIKey: KVNZQKPVVLNRCA-VQHVLOKHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 364.45, ALogP 3.39, HBA 5, HBD 2, PSA 80.04, QED 0.38
Compound (SMILES): CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCc1ccccc1
InChIKey: AVLNTTBZNFFQQT-PKNBQFBNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.46, ALogP 4, HBA 4, HBD 2, PSA 67.15, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCc1cccnc1)NO
InChIKey: QAAVMDJOBPIAGN-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.49, ALogP 3.98, HBA 5, HBD 2, PSA 80.04, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(COCc1ccccc1)n2CCc1cccnc1)NO
InChIKey: HWJMZKSSTQVCAT-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 428.49, ALogP 3.91, HBA 6, HBD 2, PSA 89.27, QED 0.24
Compound (SMILES): CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1Cc1ccccc1
InChIKey: QWYLMBJILJFWTP-PKNBQFBNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 349.43, ALogP 3.8, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)ncn2Cc1ccccc1)NO
InChIKey: KLZDVJSEKLJJAV-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 293.33, ALogP 2.6, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): CN1c2ccc(/C=C/C(=O)NO)cc2NC1CCc1ccccc1
InChIKey: YCHJYGNSTWNHBK-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 3, PSA 64.6, QED 0.45
Compound (SMILES): CCn1c(C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: XSLXTSUEIOVWIS-FNORWQNLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 245.28, ALogP 1.88, HBA 4, HBD 2, PSA 67.15, QED 0.49
Compound (SMILES): COc1cc(-c2nc3cc(/C=C/C(=O)NO)ccc3n2CCCO)ccc1OCc1ccccc1
InChIKey: GEKZXTDEIVOYAS-UKTHLTGXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 473.53, ALogP 4.19, HBA 7, HBD 3, PSA 105.84, QED 0.18
Compound (SMILES): Cn1cnc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDOMGLWLNARRRF-HWKANZROSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 217.23, ALogP 1.09, HBA 4, HBD 2, PSA 67.15, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)NCN2CCC1=CCCC=N1)NO
InChIKey: JMGRBQMKMYLKAV-FNORWQNLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.37, ALogP 2.53, HBA 5, HBD 3, PSA 76.96, QED 0.44