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Compound Detail

CHEMBL73407

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O=c1c2cc(Cl)ccc2nnn1CCCCn1ccnc1

Basic Information

ChEMBL ID CHEMBL73407
Phase Preclinical
Structure Type MOL
InChI Key OEYFULVMUUDACN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

303.8
MW (Da)
2.12
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14ClN5O
MW 303.75
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.37

Activity Summary

IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL4028
IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 240.0 nM 6.62 Tested for inhibition of thromboxane synthetase from spontaneously hypertensive ... 3681898

Literature References

PubMed DOI Target Context # Activities
3681898 10.1021/jm00395a016 Thromboxane-A synthase 2

Data from ChEMBL 36 via Core Engine