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Compound Detail

CHEMBL515545

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COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=N)N(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515545
Phase Preclinical
Structure Type MOL
InChI Key CTFBBTHVZUPXPW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.4
MW (Da)
4.79
ALogP
5
HBA
3
HBD
107.4
PSA (Ų)
0.34
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 C23H21Cl2N5O3
MW 486.36
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 9.22 9.22 0.6 1

Pharmacokinetic Data

Parameter Value Units Species
F 11.2 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 0.6 nM 9.22 Inhibition of Factor 10a 19297154

Literature References

PubMed DOI Target Context # Activities
19297154 10.1016/j.bmcl.2009.02.111 Coagulation factor X 1
19297154 10.1016/j.bmcl.2009.02.111 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine