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Compound Detail

CHEMBL332551

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Nc1nc(C2=C3C(=Nc4ccccc43)C(=O)NCC2)c(O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332551
Phase Preclinical
Structure Type MOL
InChI Key RZEPRPGFGRQXDI-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
1.21
ALogP
5
HBA
4
HBD
116.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N5O2
MW 295.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.63

Activity Summary

IC50 14 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 8.1 8.1 8.0 3
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 7.05 7.05 89.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.63 6.5267 234.0 3
Casein kinase I isoform delta
CHEMBL2828
 IC50 5.87 5.87 1352.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 5.59 5.59 2539.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 5.47 5.47 3381.0 1
Jurkat
CHEMBL397
 IC50 5.46 5.455 3500.0 2
THP-1
CHEMBL614245
 IC50 5.09 5.09 8160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk2 IC50 = 8.0 nM 8.1 In vitro inhibitory concentration against checkpoint kinase 2 (Chk2) by using [g... 15261294
Serine/threonine-protein kinase Chk2 IC50 = 8.0 nM 8.1 Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay 22285028
Serine/threonine-protein kinase Chk2 IC50 = 8.0 nM 8.1 Inhibition of Chk2 22995819
Mitogen-activated protein kinase 1 IC50 = 89.0 nM 7.05 In vitro inhibitory concentration against human mitogen-activated protein kinase... 15261294
Serine/threonine-protein kinase Chk1 IC50 = 234.0 nM 6.63 Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay 22285028
Serine/threonine-protein kinase Chk1 IC50 = 237.0 nM 6.62 In vitro inhibitory concentration against checkpoint kinase 1 (Chk1) by using [g... 15261294
Serine/threonine-protein kinase Chk1 IC50 = 470.0 nM 6.33 Inhibition of CHK1 19111462
Casein kinase I isoform delta IC50 = 1352.0 nM 5.87 In vitro inhibitory concentration against human casein kinase 1 delta (CK1 delta... 15261294
Protein kinase C alpha type IC50 = 2539.0 nM 5.59 In vitro inhibitory concentration against human protein kinase C alpha (PKCa) by... 15261294
Protein kinase C beta type IC50 = 3381.0 nM 5.47 In vitro inhibitory concentration against human protein kinase C beta-2 (PKCbeta... 15261294
Jurkat IC50 = 3500.0 nM 5.46 Inhibition of PMA- and PHA-stimulated IL2 production in human Jurkat T cells inc... 22995819
Jurkat IC50 = 3550.0 nM 5.45 Inhibition of IL-2 production was determined in Jurkat cells after PMA/PHA activ... 15214798
THP-1 IC50 = 8160.0 nM 5.09 Inhibition of TNF-alpha production was determined in THP-1cells after LPS activa... 15214798
THP-1 IC50 = 8200.0 nM 5.09 Inhibition of LPS-induced TNFalpha production in human THP1 cells incubated for ... 22995819

Literature References

PubMed DOI Target Context # Activities
15261294 10.1016/j.bmcl.2004.05.079 Serine/threonine-protein kinase Chk1 1
22995819 10.1016/j.ejmech.2012.08.022 CCRF-CEM 1
22995819 10.1016/j.ejmech.2012.08.022 THP-1 1
22995819 10.1016/j.ejmech.2012.08.022 Jurkat 1
22995819 10.1016/j.ejmech.2012.08.022 Serine/threonine-protein kinase Chk2 1
22285028 10.1016/j.bmc.2011.12.054 Unchecked 1
22285028 10.1016/j.bmc.2011.12.054 Serine/threonine-protein kinase Chk2 1
22285028 10.1016/j.bmc.2011.12.054 Serine/threonine-protein kinase Chk1 1
19111462 10.1016/j.bmcl.2008.12.001 Serine/threonine-protein kinase Chk1 1
15261294 10.1016/j.bmcl.2004.05.079 Serine/threonine-protein kinase Chk2 1
15214798 10.1021/jm040013d Jurkat 1
15261294 10.1016/j.bmcl.2004.05.079 Protein kinase C beta type 1
15261294 10.1016/j.bmcl.2004.05.079 Protein kinase C alpha type 1
15261294 10.1016/j.bmcl.2004.05.079 Mitogen-activated protein kinase 1 1
15261294 10.1016/j.bmcl.2004.05.079 Casein kinase II subunit alpha 1
15261294 10.1016/j.bmcl.2004.05.079 Casein kinase I isoform delta 1
15214798 10.1021/jm040013d NF-kappa-B-repressing factor 1
15214798 10.1021/jm040013d CCRF-CEM 1
15214798 10.1021/jm040013d THP-1 1

Data from ChEMBL 36 via Core Engine