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Compound Detail

CHEMBL3925871

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Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3925871
Phase Preclinical
Structure Type MOL
InChI Key RYMJKFCEWNTOSX-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
12
PK Parameters
12
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
5.81
ALogP
6
HBA
1
HBD
72.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23F5N6
MW 514.50
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 IC50 8.47 8.47 3.4 1
Unchecked
CHEMBL612545
 IC50 8.4 7.9 4.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.75 5.75 1800.0 1
Serine/threonine-protein kinase AKT
CHEMBL2111353
 IC50 5.66 5.66 2200.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 5.66 5.66 2200.0 2
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.19 5.19 6500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 557.0 ng.hr.mL-1 Mus musculus
AUC 1350.0 ng.hr.mL-1 Mus musculus
CL 23.0 mL.min-1.g-1 Homo sapiens
CL 48.0 mL.min-1.g-1 Mus musculus
CL 12.33 mL.min-1.kg-1 Mus musculus
Cmax 140.14 nM Mus musculus
Cmax 1160.35 nM Mus musculus
F 41.0 % Mus musculus
Fu 0.0008 - Homo sapiens
Fu 0.0003 - Mus musculus
T1/2 4.68 hr Mus musculus
Vd 2.16 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase beta-1 IC50 = 3.4 nM 8.47 P70S6K Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 wel... -
Unchecked IC50 = 4.0 nM 8.4 Inhibition of p70S6K (unknown origin) 34481987
Unchecked IC50 = 40.0 nM 7.4 Inhibition of Akt/p70S6K in human MDA-MB-436 cells assessed as inhibition of S6 ... 34481987
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1800.0 nM 5.75 Inhibition of human ERG by patch clamp assay 34481987
RAC-alpha serine/threonine-protein kinase IC50 = 2200.0 nM 5.66 AKT Enzyme Assay: A TTP Mosquito liquid handling instrument is used to place 125... -
Serine/threonine-protein kinase AKT IC50 = 2200.0 nM 5.66 Inhibition of Akt (unknown origin) 34481987
RAC-alpha serine/threonine-protein kinase IC50 = 2200.0 nM 5.66 AKT Enzyme Assay: A TTP Mosquito liquid handling instrument is used to place 125... -
Cytochrome P450 2B6 IC50 = 6500.0 nM 5.19 Inhibition of CYP2B6 (unknown origin) 34481987

Literature References

PubMed DOI Target Context # Activities
34481987 10.1016/j.bmcl.2021.128352 ADMET 14
34481987 10.1016/j.bmcl.2021.128352 Unchecked 2
34481987 10.1016/j.bmcl.2021.128352 No relevant target 2
34481987 10.1016/j.bmcl.2021.128352 Cytochrome P450 3A4 1
34481987 10.1016/j.bmcl.2021.128352 Cytochrome P450 1A2 1
34481987 10.1016/j.bmcl.2021.128352 Serine/threonine-protein kinase AKT 1
34481987 10.1016/j.bmcl.2021.128352 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34481987 10.1016/j.bmcl.2021.128352 Cytochrome P450 2B6 1
34481987 10.1016/j.bmcl.2021.128352 Cytochrome P450 2C8 1
34481987 10.1016/j.bmcl.2021.128352 Cytochrome P450 2C9 1
34481987 10.1016/j.bmcl.2021.128352 Cytochrome P450 2C19 1
34481987 10.1016/j.bmcl.2021.128352 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine