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Compound Detail

CHEMBL3415583

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Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415583
Phase Preclinical
Structure Type MOL
InChI Key GZXRFDYECYFNCR-LSDHHAIUSA-N
4
Targets
7
Activities
1
Assay Types
10
PK Parameters
16
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
2.62
ALogP
6
HBA
4
HBD
119.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N6O
MW 354.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.02

Activity Summary

IC50 7 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 10.22 9.2267 0.1 3
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 8.28 8.28 5.3 2
Blood
CHEMBL613416
 IC50 7.24 7.24 58.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 710.0 mL.min-1.kg-1 Rattus norvegicus
CL 33.0 mL.min-1.kg-1 Rattus norvegicus
CL 710.0 mL.min-1.kg-1 Rattus norvegicus
CL 33.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 200.0 nM Rattus norvegicus
Cmax 200.0 nM Rattus norvegicus
F 19.0 % Rattus norvegicus
F 19.0 % Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 0.06 nM 10.22 Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed... 25625541
Tyrosine-protein kinase SYK IC50 = 0.06 nM 10.22 Inhibition of GST-tagged full length human SYK (1 to 635 end residues) expressed... 27994755
Tyrosine-protein kinase ZAP-70 IC50 = 5.3 nM 8.28 Inhibition of GST-fused Zap70 (unknown origin) expressed in insect SF9 cells usi... 25625541
Tyrosine-protein kinase ZAP-70 IC50 = 5.3 nM 8.28 Inhibition of LCK activated GST-fused ZAP70 (unknown origin) expressed in fall a... 27994755
Tyrosine-protein kinase SYK IC50 = 58.0 nM 7.24 Inhibition of Syk in anti-IgE-activated human basophils assessed as CysLT releas... 25625541
Blood IC50 = 58.0 nM 7.24 Inhibition of CysLT release from IgE/human IL3 activated basophils in human whol... 27994755
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1600.0 nM 5.8 Inhibition of ERG channel expressed in human embryonic kidney cells assessed as ... 25625541

Literature References

PubMed DOI Target Context # Activities
25625541 10.1021/jm5018169 Plasma 15
25625541 10.1021/jm5018169 Rattus norvegicus 7
27994755 10.1021/acsmedchemlett.6b00353 ADMET 5
25625541 10.1021/jm5018169 Tyrosine-protein kinase SYK 2
25625541 10.1021/jm5018169 No relevant target 2
27994755 10.1021/acsmedchemlett.6b00353 NON-PROTEIN TARGET 2
25625541 10.1021/jm5018169 Calf thymus DNA 1
25625541 10.1021/jm5018169 Voltage-gated inwardly rectifying potassium channel KCNH2 1
25625541 10.1021/jm5018169 Tyrosine-protein kinase ZAP-70 1
25625541 10.1021/jm5018169 Unchecked 1
25625541 10.1021/jm5018169 Salmonella typhimurium 1
27994755 10.1021/acsmedchemlett.6b00353 Unchecked 1
27994755 10.1021/acsmedchemlett.6b00353 Tyrosine-protein kinase ZAP-70 1
27994755 10.1021/acsmedchemlett.6b00353 Blood 1
27994755 10.1021/acsmedchemlett.6b00353 Tyrosine-protein kinase SYK 1
27994755 10.1021/acsmedchemlett.6b00353 Salmonella typhimurium 1

Data from ChEMBL 36 via Core Engine