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Compound Detail

CHEMBL226898

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Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226898
Phase Preclinical
Structure Type MOL
InChI Key UMTWTCVTRDYHQQ-KRWDZBQOSA-N
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
4.30
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F3N5O
MW 427.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 9.22
EC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 9.22 9.22 0.6 1
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 7.89 7.89 13.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.43 6.43 370.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 726.63 ng.hr.mL-1 Mus musculus
F 25.0 % Mus musculus
T1/2 1.84 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 0.6 nM 9.22 Inhibition of human Akt1 17523610
cAMP-dependent protein kinase (PKA) IC50 = 13.0 nM 7.89 Inhibition of PKA 17523610
NON-PROTEIN TARGET EC50 = 370.0 nM 6.43 Cytotoxicity against human MIA PaCa cells by MTT assay 17523610

Literature References

PubMed DOI Target Context # Activities
17523610 10.1021/jm0701019 Unchecked 14
17523610 10.1021/jm0701019 Mus musculus 3
17523610 10.1021/jm0701019 RAC-alpha serine/threonine-protein kinase 1
17523610 10.1021/jm0701019 NON-PROTEIN TARGET 1
17523610 10.1021/jm0701019 cAMP-dependent protein kinase (PKA) 1
17523610 10.1021/jm0701019 ADMET 1

Data from ChEMBL 36 via Core Engine