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Compound Detail

CHEMBL3393386

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NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393386
Phase Preclinical
Structure Type MOL
InChI Key ABPMTNUZKFZRKL-DYLHXGEVSA-N
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
4.37
ALogP
5
HBA
4
HBD
122.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N6O
MW 468.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.66

Activity Summary

Ki 7 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XI
CHEMBL2820
 Ki 8.14 8.11 7.2 2
Plasma kallikrein
CHEMBL2000
 Ki 7.62 7.62 24.0 2
Trypsin
CHEMBL2095204
 Ki 7.19 7.19 64.0 2
Unchecked
CHEMBL612545
 Ki 4.68 4.68 20780.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - ng.hr.mL-1 Canis lupus familiaris
CL 0.8334 mL.min-1.kg-1 Canis lupus familiaris
F - % Canis lupus familiaris
T1/2 1.2 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XI Ki = 7.2 nM 8.14 Competitive inhibition of human coagulation factor 11a assessed as reduction in ... 27073051
Coagulation factor XI Ki = 8.4 nM 8.08 Inhibition of human coagulation factor 11a after 10 to 120 mins 25592713
Plasma kallikrein Ki = 24.0 nM 7.62 Inhibition of human plasma kallikrein 25592713
Plasma kallikrein Ki = 24.0 nM 7.62 Inhibition of human plasma kallikrein assessed as reduction in release of p-nitr... 27073051
Trypsin Ki = 64.0 nM 7.19 Inhibition of human trypsin 25592713
Trypsin Ki = 64.0 nM 7.19 Inhibition of human coagulation trypsin assessed as reduction in release of p-ni... 27073051
Unchecked Ki = 20780.0 nM 4.68 Inhibition of human chymotrypsin 25592713

Literature References

PubMed DOI Target Context # Activities
27073051 10.1016/j.bmc.2016.03.062 Unchecked 12
27073051 10.1016/j.bmc.2016.03.062 Canis familiaris 5
25592713 10.1016/j.bmcl.2014.12.050 Tissue-type plasminogen activator 1
27073051 10.1016/j.bmc.2016.03.062 Prothrombin 1
27073051 10.1016/j.bmc.2016.03.062 Coagulation factor X 1
27073051 10.1016/j.bmc.2016.03.062 Coagulation factor IX 1
27073051 10.1016/j.bmc.2016.03.062 Coagulation factor VII 1
27073051 10.1016/j.bmc.2016.03.062 Plasma 1
27073051 10.1016/j.bmc.2016.03.062 Coagulation factor XI 1
25592713 10.1016/j.bmcl.2014.12.050 Unchecked 1
25592713 10.1016/j.bmcl.2014.12.050 Urokinase-type plasminogen activator 1
25592713 10.1016/j.bmcl.2014.12.050 Prothrombin 1
25592713 10.1016/j.bmcl.2014.12.050 Plasminogen 1
25592713 10.1016/j.bmcl.2014.12.050 Vitamin K-dependent protein C 1
25592713 10.1016/j.bmcl.2014.12.050 Plasma kallikrein 1
25592713 10.1016/j.bmcl.2014.12.050 Trypsin 1
25592713 10.1016/j.bmcl.2014.12.050 Coagulation factor XI 1
25592713 10.1016/j.bmcl.2014.12.050 Plasma 1
25592713 10.1016/j.bmcl.2014.12.050 Coagulation factor VII 1
25592713 10.1016/j.bmcl.2014.12.050 Coagulation factor IX 1

Data from ChEMBL 36 via Core Engine