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Compound Detail

CHEMBL4457150

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NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457150
Phase Preclinical
Structure Type MOL
InChI Key JTJAWKUSBMOQSN-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.65
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N4O
MW 376.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

Ki 5 meas. best 8.05
IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
 Ki 8.05 8.05 9.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 7.52 7.52 30.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 7.34 7.34 46.0 1
PBMC
CHEMBL613107
 IC50 6.89 6.89 130.0 1
Protein kinase C delta type
CHEMBL2996
 Ki 6.74 6.74 184.0 1
Protein kinase C alpha type
CHEMBL299
 Ki 6.33 6.33 468.0 1
HFL1
CHEMBL612547
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type Ki = 9.0 nM 8.05 Inhibition of human recombinant full length His tagged PKC theta expressed in ba... 31417666
cAMP-dependent protein kinase catalytic subunit alpha Ki = 30.0 nM 7.52 Inhibition of protein kinase A (unknown origin) using Kemptide (LRRASLG) as subs... 31417666
Receptor-type tyrosine-protein kinase FLT3 Ki = 46.0 nM 7.34 Inhibition of FLT3 (unknown origin) using polyE4Y peptide as substrate incubated... 31417666
PBMC IC50 = 130.0 nM 6.89 Inhibition of IL-2 secretion from human PBMC cells stimulated with anti-CD3/CD28... 31417666
Protein kinase C delta type Ki = 184.0 nM 6.74 Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR-... 31417666
Protein kinase C alpha type Ki = 468.0 nM 6.33 Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSF... 31417666
HFL1 IC50 = 3300.0 nM 5.48 Cytotoxicity against human HFL1 cells assessed as growth inhibition measured aft... 31417666

Literature References

PubMed DOI Target Context # Activities
31417666 10.1021/acsmedchemlett.9b00134 ADMET 2
31417666 10.1021/acsmedchemlett.9b00134 Protein kinase C theta type 1
31417666 10.1021/acsmedchemlett.9b00134 Protein kinase C alpha type 1
31417666 10.1021/acsmedchemlett.9b00134 Protein kinase C delta type 1
31417666 10.1021/acsmedchemlett.9b00134 cAMP-dependent protein kinase catalytic subunit alpha 1
31417666 10.1021/acsmedchemlett.9b00134 Receptor-type tyrosine-protein kinase FLT3 1
31417666 10.1021/acsmedchemlett.9b00134 PBMC 1
31417666 10.1021/acsmedchemlett.9b00134 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31417666 10.1021/acsmedchemlett.9b00134 HFL1 1

Data from ChEMBL 36 via Core Engine