lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: QRWHTFOBWGXHMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.46, ALogP 3.12, HBA 5, HBD 4, PSA 98.66, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: MJYWJOAFRKITOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.5, ALogP 4.33, HBA 4, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: SKFQLGAVTFFRTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.51, ALogP 6.16, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCO)cc2C3=O)ccc1F)c1ccccc1
InChIKey: IRNJVGWVNRVMEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.54, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)cc2CC3)O1
InChIKey: MQVRAEPPICSJIX-HHHXNRCGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 566.63, ALogP 6.68, HBA 6, HBD 2, PSA 85.89, QED 0.26
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccccc1
InChIKey: MRINYURMSXQULP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.65, ALogP 5.86, HBA 6, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@@H](O)CO)cc2C3=O)ccc1F)c1ccccc1
InChIKey: ZPBRNNLSMHDHFY-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.56, ALogP 4.88, HBA 6, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)c(NC(=O)C4CCOC4)c3)cc2CCc2ccc(OCCO)cc21
InChIKey: XHDMFGHZBJELND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.53, ALogP 4.25, HBA 6, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)c(Nc2ccc3c(c2)CCc2ccc(OCCO)cc2C3=O)c1)c1ccccc1
InChIKey: JVPRVOXEHMVDFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.54, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccoc1
InChIKey: AXBCLVDJGXIVFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 555.61, ALogP 5.46, HBA 7, HBD 2, PSA 93.04, QED 0.3
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccsc1
InChIKey: QNTVPTNIYRABDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 571.67, ALogP 5.92, HBA 7, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1cccs1
InChIKey: DKYMKDGTMOLHHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 571.67, ALogP 5.92, HBA 7, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)c(NC(=O)c5cccs5)c4)cc2CC3)O1
InChIKey: UITMZKXRMLVMLV-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.66, ALogP 6.74, HBA 7, HBD 2, PSA 85.89, QED 0.26
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@H](O)CO)cc2C3=O)ccc1F)c1cccs1
InChIKey: AOJWJIKBZQTQGR-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.59, ALogP 4.94, HBA 7, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccoc2)cc1Nc1ccc2c(c1)CCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIKey: OKAWVBPTOGVXNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 569.63, ALogP 5.76, HBA 7, HBD 2, PSA 93.04, QED 0.28
Compound (SMILES): Cc1cc(F)c(NC(=O)C2CCOC2)cc1Nc1ccc2c(c1)CCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIKey: UFIXNLROBJVXPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 573.67, ALogP 4.89, HBA 7, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): O=C1c2ccc(Nc3cc(NC(=O)C4CCOC4)c(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21
InChIKey: BATOPTMBZYKFOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 577.63, ALogP 4.72, HBA 7, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)c(F)cc1F)c1ccccc1
InChIKey: GRHVPYPEZLEOSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 583.64, ALogP 6, HBA 6, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2
InChIKey: AKXOIHNFHOEPHN-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 receptor (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3[nH]2)c1
InChIKey: MLJDCSAVGZDAQR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in enzalutamide-resistant human LNCAP cells assessed as reduction in PSA level after 3 days
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.38, ALogP 4.04, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): Cc1cccc(C)c1OCCSc1nc2ccccc2[nH]1
InChIKey: VFDZGOPEFRPFRE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in enzalutamide-resistant human LNCAP cells assessed as reduction in PSA level after 3 days
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.41, ALogP 4.35, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc2cc(SCCOc3ccccc3)[nH]c12
InChIKey: ANFHSVOTUGCGOQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB assessed as reduction in PSA level after 3 days
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.45, ALogP 2.99, HBA 4, HBD 2, PSA 85.18, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2[nH]ncc2c1
InChIKey: MEIGAGGFRISEMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 531.58, ALogP 5.29, HBA 4, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(cnn2C)c1
InChIKey: UPKSXVLHHYRHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 546.6, ALogP 4.7, HBA 6, HBD 1, PSA 66.29, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ncnn2c1
InChIKey: VVUAISPVTHIENZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 533.56, ALogP 3.85, HBA 7, HBD 1, PSA 78.66, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: TZKBVRDEOITLRB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.57, ALogP 4.68, HBA 5, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: PZVUMQCERICNEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 518.54, ALogP 4.38, HBA 5, HBD 2, PSA 77.15, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: MLJBVAHRZATRDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 546.6, ALogP 4.94, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: IVHGBCHHMXTINX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 558.61, ALogP 5.25, HBA 5, HBD 2, PSA 77.15, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: QZIPFXBDHNETBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 552.99, ALogP 5.03, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): COc1ccc(C2=C(N3CCOCC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: JMPJNNOSVCHYOU-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 44170 nM (pChEMBL 4.360000133514404)
Descriptors: MW 433.29, ALogP 3.62, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: KSCRVOKQPYZBHZ-IXPOFIJOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 635.79, ALogP 3.97, HBA 8, HBD 4, PSA 155.59, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C)c2c1
InChIKey: DPKVKUFCPDBWMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 546.6, ALogP 4.99, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C3CC3)c2c1
InChIKey: UMYCRRLKKNLFAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 572.64, ALogP 5.56, HBA 5, HBD 2, PSA 77.15, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(-c3ccccc3)c2c1
InChIKey: ZCVSFAMUZKLEDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 608.67, ALogP 6.35, HBA 5, HBD 2, PSA 77.15, QED 0.23
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc12
InChIKey: PJUBIESWUWVCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 562.6, ALogP 4.69, HBA 6, HBD 2, PSA 86.38, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S
InChIKey: MNPZQUQRMCXSTL-WTKPLQERSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH in presence of 0.01% Triton X100
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.34, ALogP 1.38, HBA 6, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccccn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: ZUUMGDMAGNPFSY-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 703.15, ALogP 3.31, HBA 12, HBD 7, PSA 203.59, QED 0.08
Compound (SMILES): COc1cc(OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: HTDBANWISVPXTR-FRGOEROOSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 748.14, ALogP 2.97, HBA 13, HBD 7, PSA 238.09, QED 0.08
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccccn1
InChIKey: PHCYPZQRXUMMPD-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 703.15, ALogP 3.31, HBA 12, HBD 7, PSA 203.59, QED 0.08
Compound (SMILES): COc1cc(OCCCNC(=O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: XXBJIIDGACBXLZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 699.11, ALogP 5.04, HBA 10, HBD 4, PSA 186.27, QED 0.09
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: QNMQFPGTWVIRIM-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 747.15, ALogP 3.01, HBA 13, HBD 8, PSA 240.89, QED 0.07
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: HTDBANWISVPXTR-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) in presence of 0.1% Triton
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 748.14, ALogP 2.97, HBA 13, HBD 7, PSA 238.09, QED 0.08
Compound (SMILES): COc1cc(OCCCOCCCOc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: RURQJJOUTTZWRV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 700.14, ALogP 6.33, HBA 10, HBD 3, PSA 166.4, QED 0.08
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)nc1
InChIKey: DLFLQXUYRFIFOK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 2300000 nM (pChEMBL 2.640000104904175)
Descriptors: MW 199.21, ALogP 2.45, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): O=C(O)COc1cc(F)cc(-c2ccc(C(=O)O)cn2)c1
InChIKey: JGGHMGTXTAKFQV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 1300000 nM (pChEMBL 2.890000104904175)
Descriptors: MW 291.23, ALogP 2.05, HBA 4, HBD 2, PSA 96.72, QED 0.87
Compound (SMILES): O=C(O)c1cc2c(CCc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: IEBNAETVMASINC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 426.39, ALogP 6.31, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(CCc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: MNEMOJGJWIZPMH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 442.39, ALogP 6.19, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(CCc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: NPVWJWIWAAMACP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.49, ALogP 7.08, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): O=C(O)c1cc2c(/C=C\c3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: FCEHHFXUHSFLBJ-FLIBITNWSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 440.37, ALogP 6.57, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(CCc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: YNJPEZCBLHRGMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 376.38, ALogP 5.43, HBA 3, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: GZSSFAYNTILHTH-MTOANQJASA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.68, ALogP 7.12, HBA 5, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=C(O)c1cc2c(C#CCO)c(-c3ccccc3)oc2cc1O
InChIKey: RSHMBMATQNHXMT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 2.85, HBA 4, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: BGKWXWITXXDDOF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 278.26, ALogP 3.48, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: BEVZTTHCKAIJNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.36, ALogP 5.92, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccccc3)c(-c3ccccc3)oc2cc1O
InChIKey: IFYDYBOAXSAUAD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.36, ALogP 4.9, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: JOUNAPPVGWHUHN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 5.04, HBA 3, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccccc3)oc2cc1O
InChIKey: HGVQYZBTBWAEFA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.81, ALogP 5.56, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: QRYRNLXHTNVLET-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.34, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: CMOKPKRDZUEWNH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.36, ALogP 5.8, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: WVNQJOXFTBTXOE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.46, ALogP 6.7, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): O=C(O)c1cc2c(/C=C\c3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: ZWEPXWAPQHFGJL-SREVYHEPSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 392.36, ALogP 5.95, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): COc1cccc(C#Cc2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: LMUDZCADMSVBHA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 4.91, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(F)cc3F)c(-c3ccccc3)oc2cc1O
InChIKey: XLDWFNORYRAUDE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 390.34, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DLNUPKDFXMWRFP-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by ADP-GLO assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.72, ALogP 4.03, HBA 9, HBD 1, PSA 107.55, QED 0.32
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: GQOOTLQXDJFPAN-ABAIWWIYSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 350.4, ALogP 0.99, HBA 6, HBD 3, PSA 118.72, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H](N)[C@@H](C)O)c3)cc12
InChIKey: QKIYISZIRKNWOU-DIFFPNOSSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.45, ALogP 1.05, HBA 6, HBD 4, PSA 138.17, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1
InChIKey: RDKBQXPBHLCILS-HWPZZCPQSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 374.42, ALogP 0.74, HBA 6, HBD 4, PSA 138.17, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIKey: YAOLHMOKRGWWOB-HWPZZCPQSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 385.86, ALogP 1.86, HBA 6, HBD 4, PSA 127.15, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NNc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIKey: PZOVNOFAIPCMJX-PSLIRLAXSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.84, ALogP 1.68, HBA 7, HBD 5, PSA 139.18, QED 0.33
Compound (SMILES): C[C@@H](O)[C@H](N)CNS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIKey: ZKOOUVRRPYMZCG-MEBBXXQBSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.91, ALogP 1.52, HBA 7, HBD 4, PSA 144.22, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: YRJXJNIQTBBLIO-DIFFPNOSSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 0.45, HBA 6, HBD 3, PSA 129.8, QED 0.66
Compound (SMILES): CC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: XIQXSKREZPNNJQ-LREFGLRZSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 391.45, ALogP 0.24, HBA 8, HBD 4, PSA 161.29, QED 0.52
Compound (SMILES): CC(C)[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: CKBTUCFDXHFPFY-YMPXZSTISA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 405.48, ALogP 0.49, HBA 8, HBD 4, PSA 161.29, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](O)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
InChIKey: NEMXHHQGWFPXMC-ISPAPPPSSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZDW5
Assay: Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.41, ALogP -0.12, HBA 8, HBD 4, PSA 155.5, QED 0.54
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: HAJSIZYRDXXXND-LBPRGKRZSA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human KAT1 using L-kynurenine as substrate measured after 16 hrs by SpectraMax plate reader analysis
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 300.31, ALogP 2.09, HBA 5, HBD 2, PSA 85.02, QED 0.85
Compound (SMILES): N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O
InChIKey: COBQSWIQOSRUIK-ZDUSSCGKSA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human KAT1 using L-kynurenine as substrate measured after 16 hrs by SpectraMax plate reader analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 270.29, ALogP 2.08, HBA 4, HBD 2, PSA 75.79, QED 0.82
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: VTECSBXIMQZMQA-OWBHPGMISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.17, ALogP 3.12, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: TWSHBECDMINHSW-OWBHPGMISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.27, ALogP 3.38, HBA 4, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2C1=O
InChIKey: VUVJAZSCCQYIRV-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.91, HBA 4, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N/O)cc2C1=O
InChIKey: AWGNGVXKXZCWQR-QUARYECHSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.19, ALogP 3.23, HBA 5, HBD 3, PSA 90.79, QED 0.3
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: LGYHLDXITMSNHT-XUGFXQJUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.28, ALogP 3.67, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3ccccc31)N2
InChIKey: IIVPVTOQYLXHRU-BAXAEGEVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.32, ALogP 2.44, HBA 6, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: CVIZQDCZKWMREN-WAVHTBQISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
InChIKey: SIWSKGDPYXKTDC-GUMLQISDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.2, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: ATEYHEYPZOTXER-YIYUENNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.32, ALogP 3.46, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: WMWBLSQJLJPGHW-YIYUENNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.29, ALogP 3.54, HBA 5, HBD 3, PSA 97.51, QED 0.38
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2/C1=N\O
InChIKey: INAFZNWRXIUZKP-AKVXPEQISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.32, ALogP 2.85, HBA 7, HBD 4, PSA 128.18, QED 0.28
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: CNDKXGAIIABMLH-HPBCLWJWSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.29, ALogP 3.37, HBA 5, HBD 4, PSA 111.02, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)N(C)c3c(Br)cccc31)N2
InChIKey: XCLOGNCMEDGEDU-NSWVJOTCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.24, ALogP 3.23, HBA 6, HBD 2, PSA 91.23, QED 0.32
Compound (SMILES): CN1C(=O)/C(=C2\Nc3ccc(C(=O)O)cc3\C2=N/O)c2cccc(Br)c21
InChIKey: LAMQDGYKYXRPLW-WQGZHNTLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.22, ALogP 3.14, HBA 5, HBD 3, PSA 102.23, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: CGFBWRHFCQTLBZ-WAVHTBQISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=C1\C(=O)Nc3c(Br)cccc31)/C2=N/O
InChIKey: CLCQMFLKNIWLFX-GUMLQISDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.2, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=C1\C(=O)Nc3c1cccc3C(F)(F)F)/C2=N/O
InChIKey: DFJOHBMOVLHZCW-YIYUENNCSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.32, ALogP 3.46, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: GGOSCGOWOVGYLY-HQMCVCOQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.19, ALogP 3.11, HBA 5, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: WWSYEZKLBNFKSQ-HPBCLWJWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.29, ALogP 3.37, HBA 5, HBD 4, PSA 111.02, QED 0.34
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2/C1=N\O
InChIKey: JYSVYJLUHUCXPI-DTYMOMKHSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.2, ALogP 2.91, HBA 5, HBD 4, PSA 93.95, QED 0.34
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N\O)cc2/C1=N\O
InChIKey: VNKDWVYACUXTCR-OEOFUSTESA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.2, ALogP 3.22, HBA 6, HBD 4, PSA 106.31, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccccc31)N2
InChIKey: GXMHPKLQRZFIBA-PFONDFGASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 2.44, HBA 5, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2C1=O
InChIKey: XTBZMVZULARPGA-YPKPFQOOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.28, ALogP 2.36, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
InChIKey: NYTOIQMFKVKANY-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.2, ALogP 3.21, HBA 5, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: IDNCAECPRUAUFO-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.3, ALogP 3.46, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: KFSROFNHUIHUCE-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.28, ALogP 3.55, HBA 4, HBD 2, PSA 81.99, QED 0.71
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2C1=O
InChIKey: HNZZDUIPCICNLK-OWBHPGMISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.3, ALogP 2.86, HBA 6, HBD 3, PSA 112.66, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)N(C)c3c(Br)cccc31)N2
InChIKey: YXZIKYMEBDIJEX-PFONDFGASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.23, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: LNVAEYFLLJIDOZ-YPKPFQOOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 306.28, ALogP 2.36, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c(Br)cccc31)C2=O
InChIKey: YRAMCSAMVNTKEC-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.2, ALogP 3.21, HBA 5, HBD 2, PSA 84.5, QED 0.57