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Compound Detail

CHEMBL3398641

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COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3398641
Phase Preclinical
Structure Type MOL
InChI Key GLCBWRQIUCCILC-PZVJUEDKSA-N
2
Targets
6
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

603.5
MW (Da)
5.65
ALogP
8
HBA
3
HBD
139.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24Cl2N8O3
MW 603.47
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.53

Activity Summary

Ki 6 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XI
CHEMBL2820
 Ki 8.57 8.476 2.7 5
Plasma kallikrein
CHEMBL2000
 Ki 6.29 6.29 519.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.0 mL.min-1.kg-1 Canis lupus familiaris
F 3.0 % Canis lupus familiaris
F 3.0 % Canis lupus familiaris
T1/2 3.1 hr Canis lupus familiaris
T1/2 0.55 hr Homo sapiens
T1/2 0.7667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XI Ki = 2.7 nM 8.57 Inhibition of human coagulation factor 11a at 25 degC 25728130
Coagulation factor XI Ki = 2.7 nM 8.57 Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured ... 29501396
Coagulation factor XI Ki = 2.7 nM 8.57 Inhibition of activated coagulation factor 11 (unknown origin) assessed as inhib... 31445854
Coagulation factor XI Ki = 3.7 nM 8.43 Inhibition of human coagulation factor 11a using p-nitroaniline as substrate ass... 26005539
Coagulation factor XI Ki = 5.8 nM 8.24 Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrat... 28085275
Plasma kallikrein Ki = 519.0 nM 6.29 Inhibition of human plasma kallikrein using H-(D)-Pro-Phe-Arg-pNA as substrate a... 28085275

Literature References

PubMed DOI Target Context # Activities
25728130 10.1016/j.bmcl.2015.01.028 Canis familiaris 4
28085275 10.1021/acs.jmedchem.6b01460 Unchecked 2
31445854 10.1016/j.bmcl.2019.08.008 Coagulation factor XI 1
25728130 10.1016/j.bmcl.2015.01.028 Coagulation factor XI 1
28085275 10.1021/acs.jmedchem.6b01460 Tissue-type plasminogen activator 1
28085275 10.1021/acs.jmedchem.6b01460 Plasminogen 1
28085275 10.1021/acs.jmedchem.6b01460 Vitamin K-dependent protein C 1
28085275 10.1021/acs.jmedchem.6b01460 Plasma kallikrein 1
28085275 10.1021/acs.jmedchem.6b01460 Prothrombin 1
28085275 10.1021/acs.jmedchem.6b01460 Coagulation factor XII 1
28085275 10.1021/acs.jmedchem.6b01460 Coagulation factor X 1
28085275 10.1021/acs.jmedchem.6b01460 Coagulation factor IX 1
28085275 10.1021/acs.jmedchem.6b01460 Coagulation factor VII 1
28085275 10.1021/acs.jmedchem.6b01460 Plasma 1
28085275 10.1021/acs.jmedchem.6b01460 Coagulation factor XI 1
26005539 10.1021/acsmedchemlett.5b00066 Liver microsome 1
26005539 10.1021/acsmedchemlett.5b00066 No relevant target 1
26005539 10.1021/acsmedchemlett.5b00066 Coagulation factor XI 1
26005539 10.1021/acsmedchemlett.5b00066 Plasma 1
25728130 10.1016/j.bmcl.2015.01.028 Liver microsome 1

Data from ChEMBL 36 via Core Engine