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Compound Detail

CHEMBL255465

DEBROMOHYMENIALDISINE
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NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255465
Name DEBROMOHYMENIALDISINE
Phase Preclinical
Structure Type MOL
InChI Key JYRJOQGKGMHTOO-VURMDHGXSA-N
10
Targets
26
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
-0.70
ALogP
4
HBA
4
HBD
112.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H11N5O2
MW 245.24
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.26

Activity Summary

IC50 26 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 2
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.95 6.95 112.0 2
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 6.75 6.5283 180.0 6
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.6 6.6 250.0 2
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.48 6.1 330.0 7
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 6.09 5.845 820.0 2
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 6.08 6.08 824.0 2
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)
CHEMBL2111351
 IC50 6.05 6.05 881.0 1
MONO-MAC-6
CHEMBL2366062
 IC50 5.01 5.01 9670.0 1
MCF7
CHEMBL387
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 111.0 nM 6.96 Inhibition of rabbit muscle GSK3beta in presence of gamma32P-ATP 33901899
Unchecked IC50 = 110.0 nM 6.96 Inhibition of rabbit muscle GSK3beta in presence of gamma32P-ATP 33901899
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 112.0 nM 6.95 Inhibition of CDK5/p25 (unknown origin) 33901899
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 112.0 nM 6.95 Inhibition of CDK5/p25 (unknown origin) 33901899
Serine/threonine-protein kinase Chk2 IC50 = 180.0 nM 6.75 Inhibition of Chk2 (unknown origin) 33901899
Serine/threonine-protein kinase Chk2 IC50 = 183.0 nM 6.74 In vitro inhibitory concentration against checkpoint kinase 2 (Chk2) by using [g... 15261294
Serine/threonine-protein kinase Chk2 IC50 = 183.0 nM 6.74 Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay 22285028
Serine/threonine-protein kinase Chk2 IC50 = 183.0 nM 6.74 Inhibition of CHK2 (unknown origin) using polypeptide substrate after 40 mins in... 27940419
Serine/threonine-protein kinase Chk2 IC50 = 183.0 nM 6.74 Inhibition of Chk2 (unknown origin) 33901899
Cyclin-dependent kinase 1/cyclin B IC50 = 250.0 nM 6.6 Inhibition of CDK1/Cyclin B (unknown origin) in presence of gamma32P-ATP by scin... 33901899
Cyclin-dependent kinase 1/cyclin B IC50 = 250.0 nM 6.6 Inhibition of CDK1/Cyclin B (unknown origin) in presence of gamma32P-ATP by scin... 33901899
Serine/threonine-protein kinase Chk1 IC50 = 330.0 nM 6.48 Inhibition of CHK1 19111462
Serine/threonine-protein kinase Chk1 IC50 = 725.0 nM 6.14 Inhibition of human CHK1 using STK1 as substrate after 10 mins by HTRF assay 22285028
Serine/threonine-protein kinase Chk1 IC50 = 725.0 nM 6.14 Inhibition of Chk1 (unknown origin) 33901899
Serine/threonine-protein kinase Chk1 IC50 = 720.0 nM 6.14 Inhibition of Chk1 (unknown origin) 33901899
Serine/threonine-protein kinase Chk1 IC50 = 725.0 nM 6.14 Inhibition of CHK1 (unknown origin) using polypeptide substrate after 40 mins in... 27940419
Serine/threonine-protein kinase Chk1 IC50 = 725.0 nM 6.14 In vitro inhibitory concentration against checkpoint kinase 1 (Chk1) by using [g... 15261294
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 820.0 nM 6.09 Inhibition of MEK1 (unknown origin) 33901899
Mitogen-activated protein kinase 1 IC50 = 824.0 nM 6.08 Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activate... 11784156
Mitogen-activated protein kinase 1 IC50 = 824.0 nM 6.08 In vitro inhibitory concentration against human mitogen-activated protein kinase... 15261294

Literature References

PubMed DOI Target Context # Activities
33901899 10.1016/j.ejmech.2021.113445 Unchecked 3
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
33901899 10.1016/j.ejmech.2021.113445 Rattus norvegicus 2
33901899 10.1016/j.ejmech.2021.113445 Serine/threonine-protein kinase Chk1 2
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 1/cyclin B 2
33901899 10.1016/j.ejmech.2021.113445 Serine/threonine-protein kinase Chk2 2
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 5/CDK5 activator 1 2
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase Chk2 2
15261294 10.1016/j.bmcl.2004.05.079 Serine/threonine-protein kinase Chk1 1
9051914 10.1021/np9606106 A498 1
9051914 10.1021/np9606106 SF-295 1
36496202 10.1016/j.bmcl.2022.129102 MONO-MAC-6 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase Chk1 1
15261294 10.1016/j.bmcl.2004.05.079 Serine/threonine-protein kinase Chk2 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 I isoform delta 1
11784156 10.1021/jm0102856 LoVo 1
11784156 10.1021/jm0102856 Mitogen-activated protein kinase 1 1

Data from ChEMBL 36 via Core Engine