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Compound Detail

CHEMBL166031

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CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166031
Phase Preclinical
Structure Type MOL
InChI Key XKNAGLMNQADBQE-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.80
ALogP
5
HBA
2
HBD
89.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O3
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.55

Activity Summary

IC50 6 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 7.2 6.85 63.0 2
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 6.64 6.64 230.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.417 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 63.0 nM 7.2 Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells... 26455654
RAF proto-oncogene serine/threonine-protein kinase IC50 = 230.0 nM 6.64 Inhibitory activity against human Raf-1 kinase 14741289
RAF proto-oncogene serine/threonine-protein kinase IC50 = 230.0 nM 6.64 Inhibition of Raf-1 18947905
RAF proto-oncogene serine/threonine-protein kinase IC50 = 230.0 nM 6.64 Inhibition of CRAF 17108987
RAF proto-oncogene serine/threonine-protein kinase IC50 = 230.0 nM 6.64 Inhibition of RAF1 (unknown origin) 34402300
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 320.0 nM 6.5 Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells... 26455654

Literature References

PubMed DOI Target Context # Activities
26455654 10.1016/j.bmc.2015.09.038 Unchecked 5
26455654 10.1016/j.bmc.2015.09.038 Receptor-interacting serine/threonine-protein kinase 2 4
26455654 10.1016/j.bmc.2015.09.038 Tyrosine-protein kinase Lyn 2
26455654 10.1016/j.bmc.2015.09.038 Cyclin-dependent kinase 5/CDK5 activator 1 2
26455654 10.1016/j.bmc.2015.09.038 Kinase suppressor of Ras 2 1
26455654 10.1016/j.bmc.2015.09.038 Serine/threonine-protein kinase WNK3 1
26455654 10.1016/j.bmc.2015.09.038 Tyrosine-protein kinase Yes 1
26455654 10.1016/j.bmc.2015.09.038 Tyrosine-protein kinase ZAP-70 1
26455654 10.1016/j.bmc.2015.09.038 Death-associated protein kinase 3 1
26455654 10.1016/j.bmc.2015.09.038 Cyclin-dependent kinase 14 1
26455654 10.1016/j.bmc.2015.09.038 Cyclin-dependent kinase 18 1
26455654 10.1016/j.bmc.2015.09.038 Cyclin-dependent kinase 2 1
14741289 10.1016/j.bmcl.2003.11.041 RAF proto-oncogene serine/threonine-protein kinase 1
34402300 10.1021/acs.jmedchem.0c02167 RAF proto-oncogene serine/threonine-protein kinase 1
26455654 10.1016/j.bmc.2015.09.038 Dual specificity mitogen-activated protein kinase kinase 7 1
26455654 10.1016/j.bmc.2015.09.038 Mitogen-activated protein kinase kinase kinase 21 1
26455654 10.1016/j.bmc.2015.09.038 Serine/threonine-protein kinase NIM1 1
26455654 10.1016/j.bmc.2015.09.038 Inactive tyrosine-protein kinase PEAK1 1
26455654 10.1016/j.bmc.2015.09.038 Citron Rho-interacting kinase 1
17108987 10.1038/nchembio840 RAF proto-oncogene serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine