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Compound Detail

CHEMBL2011749

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N=C(N)c1cc(Br)c(OCCCCCOc2c(Br)cc(C(=N)N)cc2Br)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011749
Phase Preclinical
Structure Type MOL
InChI Key IBLAVEOOWKZWIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

656.0
MW (Da)
5.93
ALogP
4
HBA
4
HBD
118.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Br4N4O2
MW 656.01
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.05

Activity Summary

Ki 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kallikrein-1
CHEMBL2319
 Ki 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kallikrein-1 Ki = 810.0 nM 6.09 Inhibition of human kallikrein 1 22386244

Literature References

PubMed DOI Target Context # Activities
22386244 10.1016/j.bmcl.2012.02.014 Kallikrein-1 1

Data from ChEMBL 36 via Core Engine