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Compound Detail

CHEMBL1682107

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CC(=O)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4cccn4C)ccc3O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682107
Phase Preclinical
Structure Type MOL
InChI Key RFIJCHCBEWIZJR-ZRDIBKRKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.15
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.44
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 C27H29N3O3
MW 443.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of Nitric oxide synthase activity in mouse BV2 cells assessed as LPS-... 21377368

Literature References

PubMed DOI Target Context # Activities
21377368 10.1016/j.bmc.2011.02.004 Unchecked 2
21377368 10.1016/j.bmc.2011.02.004 A549 1
21377368 10.1016/j.bmc.2011.02.004 KB 1
21377368 10.1016/j.bmc.2011.02.004 HCT-8 1
21377368 10.1016/j.bmc.2011.02.004 DU-145 1

Data from ChEMBL 36 via Core Engine