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Compound Detail

CHEMBL68399

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CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68399
Phase Preclinical
Structure Type MOL
InChI Key FUZLEHIZFGSVSF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
2.32
ALogP
5
HBA
2
HBD
94.0
PSA (Ų)
0.82
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 C16H22N4O2
MW 302.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.01

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.7 8.5 2.0 2
Carboxypeptidase B2
CHEMBL3419
 IC50 8.57 8.4233 2.7 3
Carboxypeptidase B
CHEMBL2552
 IC50 8.4 8.4 4.0 1
Carboxypeptidase A1
CHEMBL2088
 IC50 5.85 5.755 1400.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.1 mL.min-1.kg-1 Canis lupus familiaris
CL 6.1 mL.min-1.kg-1 Macaca mulatta
F 47.0 % Rattus norvegicus
F 38.0 % Canis lupus familiaris
F 12.0 % Macaca mulatta
T1/2 1.1 hr Rattus norvegicus
T1/2 0.6 hr Canis lupus familiaris
T1/2 0.8 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 2.0 nM 8.7 In vitro inhibition of thrombin-activatable fibrinolysis was determined by clot ... 14640538
Carboxypeptidase B2 IC50 = 2.7 nM 8.57 In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in ... 14640538
Carboxypeptidase B2 IC50 = 4.0 nM 8.4 In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in ... 14640538
Carboxypeptidase B IC50 = 4.0 nM 8.4 Inhibition of human carboxypeptidase B (CPB) 15080996
ADMET IC50 = 5.0 nM 8.3 In vitro inhibition of thrombin-activatable fibrinolysis was determined by clot ... 14640538
Carboxypeptidase B2 IC50 = 5.0 nM 8.3 Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibi... 15080996
Carboxypeptidase A1 IC50 = 1400.0 nM 5.85 In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis ass... 14640538
Carboxypeptidase A1 IC50 = 2200.0 nM 5.66 In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis ass... 14640538

Literature References

PubMed DOI Target Context # Activities
14640538 10.1021/jm034141y NON-PROTEIN TARGET 20
14640538 10.1021/jm034141y ADMET 7
14640538 10.1021/jm034141y Rattus norvegicus 3
14640538 10.1021/jm034141y Canis familiaris 3
14640538 10.1021/jm034141y Rhesus monkey 3
14640538 10.1021/jm034141y Carboxypeptidase B2 2
14640538 10.1021/jm034141y Carboxypeptidase A1 2
14640538 10.1021/jm034141y Unchecked 2
14640538 10.1021/jm034141y Carboxypeptidase M 2
15080996 10.1016/j.bmcl.2004.02.033 Carboxypeptidase B2 1
15080996 10.1016/j.bmcl.2004.02.033 Carboxypeptidase B 1
15080996 10.1016/j.bmcl.2004.02.033 Unchecked 1
15080996 10.1016/j.bmcl.2004.02.033 ADMET 1

Data from ChEMBL 36 via Core Engine