lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: ALK(ALK1LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cn1
InChIKey: PLCCMQZNQDPYTG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.48, ALogP 3.1, HBA 6, HBD 1, PSA 90.29, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AHNRRYUUVBEIKK-HRWHNLGZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue-type plasminogen activator preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1171.37
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length recombinant human GST-tagged BRAF expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02974
Assay: Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21 (DE3) using 8 mM fructose as substrate preincubated for 30 mins followed by 2 mM ATP addition and measured for 30 min by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Ankyrin repeat and protein kinase domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFD2
Assay: SgK288(ANK1LGRL) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AHNRRYUUVBEIKK-HRWHNLGZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Mus musculus
UniProt: P26262
Assay: Inhibition of mouse plasma kallikrein preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1171.37
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length recombinant human His-tagged BTK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Mixed noncompetitive inhibition of recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for 30 mins followed by ATP addition and measured for 30 mins by Lineweaver-burk plot analysis
Measurement: Ki = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: AurA [Aur2(AURALGF1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AHNRRYUUVBEIKK-HRWHNLGZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1171.37
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of full-length recombinant human GST-tagged CAMK4 expressed in Escherichia coli by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 32.31 nM (pChEMBL 7.489999771118164)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: AurB [Aur1(AURBPGE1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AHNRRYUUVBEIKK-HRWHNLGZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1171.37
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of recombinant human His-tagged CDC42BPA catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-A expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 111.17 nM (pChEMBL 6.949999809265137)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Axl(AXL1LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AHNRRYUUVBEIKK-HRWHNLGZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA serine protease domain preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1171.37
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length recombinant human His-tagged CDK2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 0.1 to 30 uM measured for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: BLK(BLK1CGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AHNRRYUUVBEIKK-HRWHNLGZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA preincubated for 15 mins followed by chromogenic substrate addition
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1171.37
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full-length recombinant human GST and His-tagged CDK5/P25 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes at 0.1 to 30 uM measured for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: BIKE(BM2KLGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AHNRRYUUVBEIKK-HRWHNLGZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Mus musculus
UniProt: P06869
Assay: Inhibition of mouse uPA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1171.37
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of full-length recombinant human His-tagged CDK7 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes at 0.1 to 30 uM measured for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: BMPR1A(BM1APHRG) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length recombinant human His-tagged CDK9/cyclin T1 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 0.1 to 30 uM measured for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: BMPR1B(BM1BLGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full-length recombinant human His-tagged CHEK1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 0.1 to 30 uM measured for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: BMPR2(BMR2LGN1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of full-length recombinant human His-tagged CHEK2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Etk [BMX(BMX1CGF1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human GST-tagged CLK2 catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 431.02, ALogP 4.47, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by manual-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF(BRAFLGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged cytoplasmic CSF1R expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: BRSK1(BRS1LGA1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of recombinant human GST-tagged cytoplasmic CSNK1A1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-A preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: BTK(BTK1CGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full-length recombinant human His-tagged CSNK2A1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Bub1(BUB1LGRL) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of recombinant human GST-tagged DAPK1 catalytic domain expressed in baculovirus expression system by Adapta assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Assay A: A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DMSO as 4 mM stocks, diluted using an 11-point half-log scheme on a Biomek FX (Beckman Coulter), and incubated at rt for 30 minutes with the reaction mixture containing 50 mM HEPES, pH 7.4, 140 mM KCl, 3.5 mM MgCl2, 0.8 mM fructose, 2 mM TCEP, 0.8 mM PEP, 0.7 mM NADH, 0.01% Triton X-100, 30 U/mL pyruvate kinase-lactate dehydrogenase, and 10 nM purified KHK-C. The compound concentration in each well ranged from 1 nM to 100 μM. The reaction was initiated with the addition of 0.2 mM ATP. The absorbance was measured for 30 minutes on a SpectraMax reader (Molecular Devices) after ATP was added. The concentrations provided are based on the final mixture volume of 40 μL (referred to as the final concentration).Controls: N8-(cyclopropylmethyl)-N4-(2-(methylthio)phenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine at 2 μM final concentration was used as high percent effect (HPE) control, and 2.5% DMSO which was present in all reaction wells was used as zero percent effect (ZPE) control. Reaction rates were obtained for 300-1800 seconds time window in units of 1000*AU/min (absorbance unit per minute), and average values for ZPE and HPE controls from 16 wells each were calculated, AveZPE and AveHPE, respectively.Percent inhibition (% inhibition) was calculated for each well using this equation:100 - 100 × ( Compound ⁢ ⁢ absorbance ⁢ ⁢ rate ⁢ ⁢ value - Ave HPE ) ( Ave ZPE - Ave HPE )The % inhibition was then plotted against the log of compound concentration using GraphPad Prism, and the data was fit to the equation log [compound] vs. response variable slope using nonlinear regression analysis to give IC50 values. For each compound tested, the IC50 provided is the average based on at least two separate assays conducted on separate days.
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1G (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NX5
Assay: CaMK1gamma(CA1GLGN1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged DYRK1A expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Assay B: Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were prepared in DMSO as 4 μM stocks, diluted using an 11-point 2-fold dilution scheme on a Biomek FX spanning a concentration range of 97 μM to 100 nM, and incubated with reaction mixture prepared in a similar manner as in Assay A but containing 1 nM KHK-C. The reaction was initiated with addition of 0.2 mM ATP, and the absorbance was monitored for 3 hours at 340 nm. Reaction rates and IC50 values were calculated as described above.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: CaMK4(CAM4LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human His-tagged EGFR expressed in mammalian expression system by Z'-LYTE assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Assay C: A third KHK assay, referred to as Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physiological concentrations of the natural substrates of the KHK enzyme. Assay C was conducted as described above for Assay B except using 8 mM fructose and 2 mM ATP, and compound concentration range of 10 pM to 1 μM or 50 pM to 5 μM using half-log dilution scheme.
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: CASK(CASKLGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of recombinant human His-tagged cytoplasmic EPHA3 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Assay D: A fourth assay, referred to as Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Compounds were prepared in DMSO as 4 μM stocks, diluted using an 11-point 2-fold dilution scheme on a Biomek FX spanning a final concentration range of 0.25 to 250 nM, and incubated with reaction mixture prepared in a similar manner as in Assay A but containing 8 mM fructose and 1 nM KHK-A. The reaction was initiated with addition of 0.2 mM ATP, and the absorbance was monitored for 3 hours at 340 nm. Reaction rates and IC50 values were calculated as described above.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: MRCKalpha(CD4ALGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Inhibition of recombinant human GST-tagged cytoplasmic EPHA8 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: DMPK2(CD4GLGRD) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of recombinant human GST-tagged cytoplasmic EPHB2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: CDC7(CDC7CGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged cytoplasmic ERBB2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: CDC2 [CDK1(CDK1CGS1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged cytoplasmic FGFR2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: PITSLRE(C11BLGS1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human His-tagged cytoplasmic FLT3 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: CRK7(CD12PHS1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32298
Assay: Inhibition of full-length recombinant human GST-tagged GRK4 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: CHED(CD13PHS1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of full-length recombinant human GST-tagged GRK6 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: PFTAIRE1(CD14CGS1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full-length human GST-tagged GSK3A expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: PCTAIRE1(CD16SGS1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: PCTAIRE2(CD17SGS1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
InChIKey: UEFCSGDOOJJXTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of full-length human N-terminal GST-tagged HCK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.39, ALogP 3.15, HBA 7, HBD 1, PSA 77.11, QED 0.56