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Compound Detail

CHEMBL472967

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CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472967
Phase Preclinical
Structure Type MOL
InChI Key YUIXRLAQGAYMLE-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
18
PK Parameters
11
Publications
0
Known Names

Molecular Properties

474.3
MW (Da)
4.92
ALogP
4
HBA
3
HBD
98.2
PSA (Ų)
0.36
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 C22H18Cl2FN5O2
MW 474.32
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.77

Activity Summary

Ki 2 meas. best 10.22
IC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 10.22 10.22 0.1 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.38 6.38 420.0 1
Unchecked
CHEMBL612545
 IC50 6.27 6.27 540.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2425.0 ng.hr.mL-1 Rattus norvegicus
AUC 381.0 ng.hr.mL-1 Canis lupus familiaris
AUC 1301.0 ng.hr.mL-1 Macaca fascicularis
CL 15.3 mL.min-1.kg-1 Rattus norvegicus
CL 30.5 mL.min-1.kg-1 Canis lupus familiaris
CL 11.2 mL.min-1.kg-1 Macaca fascicularis
CL 15.3 mL.min-1.kg-1 Rattus norvegicus
F 38.0 % Rattus norvegicus
F 68.8 % Canis lupus familiaris
F 86.1 % Macaca fascicularis
F 38.0 % Rattus norvegicus
Fu 0.876 - Homo sapiens
T1/2 5.2 hr Rattus norvegicus
T1/2 13.1 hr Canis lupus familiaris
T1/2 22.8 hr Macaca fascicularis
Vd 6.9 L.kg-1 Rattus norvegicus
Vd 35.1 L.kg-1 Canis lupus familiaris
Vd 20.5 L.kg-1 Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 0.06 nM 10.22 Inhibition of Factor 10a 19297154
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 420.0 nM 6.38 Binding affinity to human ERG 19297154
Unchecked IC50 = 540.0 nM 6.27 Inhibition of kallikrein 19297154

Literature References

PubMed DOI Target Context # Activities
19297154 10.1016/j.bmcl.2009.02.111 Rattus norvegicus 7
19297154 10.1016/j.bmcl.2009.02.111 Canis familiaris 5
19297154 10.1016/j.bmcl.2009.02.111 Cynomolgus monkey 5
19297154 10.1016/j.bmcl.2009.02.111 Plasma 3
19297154 10.1016/j.bmcl.2009.02.111 Coagulation factor X 2
19297154 10.1016/j.bmcl.2009.02.111 Voltage-gated inwardly rectifying potassium channel KCNH2 2
19297154 10.1016/j.bmcl.2009.02.111 Unchecked 2
19297154 10.1016/j.bmcl.2009.02.111 Prothrombin 1
19297154 10.1016/j.bmcl.2009.02.111 Tissue-type plasminogen activator 1
19297154 10.1016/j.bmcl.2009.02.111 Vitamin K-dependent protein C 1
19297154 10.1016/j.bmcl.2009.02.111 Plasminogen 1

Data from ChEMBL 36 via Core Engine