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Compound Detail

CHEMBL3781349

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CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781349
Phase Preclinical
Structure Type MOL
InChI Key HGBLIBDRBSWLRN-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
9
PK Parameters
16
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
3.76
ALogP
3
HBA
2
HBD
76.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O
MW 419.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

Ki 6 meas. best 6.42
IC50 5 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 6.42 6.42 380.0 1
Coagulation factor X
CHEMBL244
 Ki 6.42 6.42 380.0 1
Trypsin
CHEMBL2095204
 Ki 6.37 6.37 430.0 1
Hepatocyte growth factor activator
CHEMBL3351190
 Ki 6.32 6.32 480.0 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 6.28 6.28 530.0 1
Serine protease hepsin
CHEMBL2079849
 Ki 6.27 6.27 540.0 1
Serine protease hepsin
CHEMBL2079849
 IC50 5.72 5.72 1900.0 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 IC50 5.5 5.5 3200.0 1
Prothrombin
CHEMBL204
 IC50 4.94 4.94 11600.0 1
Prothrombin
CHEMBL204
 Ki 4.94 4.94 11600.0 1
Hepatocyte growth factor activator
CHEMBL3351190
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 414.0 ng.hr.mL-1 Mus musculus
AUC 3.31 ng.hr.mL-1 Mus musculus
CL 38.05 mL.min-1.kg-1 Mus musculus
Cmax 10.61 nM Mus musculus
F 1.0 % Mus musculus
T1/2 2.7 hr Homo sapiens
T1/2 4.933 hr Mus musculus
T1/2 5.8 hr Mus musculus
Vd 4.489 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 380.0 nM 6.42 Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pN... 31803403
Coagulation factor X Ki = 380.0 nM 6.42 Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcy... 26985294
Trypsin Ki = 430.0 nM 6.37 Inhibition of human recombinant trypsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-... 26985294
Hepatocyte growth factor activator Ki = 480.0 nM 6.32 Inhibition of human recombinant hepatocyte growth factor activator using H2N(EEd... 26985294
Suppressor of tumorigenicity 14 protein Ki = 530.0 nM 6.28 Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GK... 26985294
Serine protease hepsin Ki = 540.0 nM 6.27 Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-N... 26985294
Serine protease hepsin IC50 = 1900.0 nM 5.72 Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... 31803403
Suppressor of tumorigenicity 14 protein IC50 = 3200.0 nM 5.5 Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... 31803403
Prothrombin IC50 = 11600.0 nM 4.94 Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as s... 31803403
Prothrombin Ki = 11600.0 nM 4.94 Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)... 26985294
Hepatocyte growth factor activator IC50 = 20000.0 nM 4.7 Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc... 31803403

Literature References

PubMed DOI Target Context # Activities
26985294 10.1021/acsmedchemlett.5b00357 Mus musculus 7
26985294 10.1021/acsmedchemlett.5b00357 No relevant target 2
26985294 10.1021/acsmedchemlett.5b00357 ADMET 2
26985294 10.1021/acsmedchemlett.5b00357 Suppressor of tumorigenicity 14 protein 1
26985294 10.1021/acsmedchemlett.5b00357 Serine protease hepsin 1
26985294 10.1021/acsmedchemlett.5b00357 Hepatocyte growth factor activator 1
26985294 10.1021/acsmedchemlett.5b00357 Trypsin 1
26985294 10.1021/acsmedchemlett.5b00357 Prothrombin 1
26985294 10.1021/acsmedchemlett.5b00357 Coagulation factor X 1
26985294 10.1021/acsmedchemlett.5b00357 Hepatocyte growth factor activator/Serine protease hepsin/Suppressor of tumorigenicity 14 protein 1
26985294 10.1021/acsmedchemlett.5b00357 Liver microsome 1
31803403 10.1039/C9MD00234K Prothrombin 1
31803403 10.1039/C9MD00234K Coagulation factor X 1
31803403 10.1039/C9MD00234K Hepatocyte growth factor activator 1
31803403 10.1039/C9MD00234K Serine protease hepsin 1
31803403 10.1039/C9MD00234K Suppressor of tumorigenicity 14 protein 1

Data from ChEMBL 36 via Core Engine