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Compound Detail

CHEMBL1927147

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Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1927147
Phase Preclinical
Structure Type MOL
InChI Key DSRNDKNGQPKUQR-UHFFFAOYSA-N
Parent Compound CHEMBL1962788
Active Moiety CHEMBL1962788
4
Targets
4
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
3.54
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22Cl2N4O2
MW 457.36
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

Ki 4 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NADPH oxidase 4
CHEMBL1250375
 Ki 7.14 7.14 72.0 1
NADPH oxidase 1
CHEMBL1287628
 Ki 7.0 7.0 101.0 1
NADPH oxidase 5
CHEMBL1926497
 Ki 6.38 6.38 414.0 1
Cytochrome b-245 heavy chain
CHEMBL1287627
 Ki 5.87 5.87 1340.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 39266.0 ng.hr.mL-1 Rattus norvegicus
AUC 41430.0 ng.hr.mL-1 Rattus norvegicus
CL 2.167 mL.min-1.kg-1 Rattus norvegicus
CL 4.333 mL.min-1.kg-1 Rattus norvegicus
Cmax 100593.97 nM Rattus norvegicus
Cmax 35352.82 nM Rattus norvegicus
F 53.0 % Rattus norvegicus
Fu 0.12 - Rattus norvegicus
T1/2 2.71 hr Rattus norvegicus
T1/2 2.37 hr Rattus norvegicus
Tmax 0.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NADPH oxidase 4 Ki = 72.0 nM 7.14 Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing te... 22041175
NADPH oxidase 1 Ki = 101.0 nM 7.0 Antagonist activity at human NOX1 expressed in CHO cell membrane coexpressing te... 22041175
NADPH oxidase 5 Ki = 414.0 nM 6.38 Antagonist activity at human NOX5 assessed as inhibition of ROS production after... 22041175
Cytochrome b-245 heavy chain Ki = 1340.0 nM 5.87 Antagonist activity at human NOX2 in human polymorphonuclear cell membrane asses... 22041175

Literature References

PubMed DOI Target Context # Activities
22041175 10.1016/j.bmc.2011.10.016 Rattus norvegicus 11
22041175 10.1016/j.bmc.2011.10.016 Mus musculus 3
22041175 10.1016/j.bmc.2011.10.016 Liver microsomes 2
22041175 10.1016/j.bmc.2011.10.016 Caco-2 2
22041175 10.1016/j.bmc.2011.10.016 Salmonella typhimurium 2
22041175 10.1016/j.bmc.2011.10.016 Cytochrome P450 2C9 1
22041175 10.1016/j.bmc.2011.10.016 Unchecked 1
22041175 10.1016/j.bmc.2011.10.016 ADMET 1
22041175 10.1016/j.bmc.2011.10.016 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22041175 10.1016/j.bmc.2011.10.016 Xanthine dehydrogenase/oxidase 1
22041175 10.1016/j.bmc.2011.10.016 Cytochrome P450 3A4 1
22041175 10.1016/j.bmc.2011.10.016 Cytochrome P450 2D6 1
22041175 10.1016/j.bmc.2011.10.016 Cytochrome P450 2C19 1
22041175 10.1016/j.bmc.2011.10.016 NADPH oxidase 1 1
22041175 10.1016/j.bmc.2011.10.016 Cytochrome P450 1A2 1
22041175 10.1016/j.bmc.2011.10.016 Plasma 1
22041175 10.1016/j.bmc.2011.10.016 No relevant target 1
22041175 10.1016/j.bmc.2011.10.016 NADPH oxidase 5 1
22041175 10.1016/j.bmc.2011.10.016 NADPH oxidase 4 1
22041175 10.1016/j.bmc.2011.10.016 Cytochrome b-245 heavy chain 1

Data from ChEMBL 36 via Core Engine