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Compound Detail

CHEMBL1770489

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CC1=NN(C(=O)CCc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770489
Phase Preclinical
Structure Type MOL
InChI Key CPPBWRVQHBHKKI-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.58
ALogP
5
HBA
1
HBD
96.0
PSA (Ų)
0.66
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 C19H19N3O4
MW 353.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 4.01 4.01 97260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 97260.0 nM 4.01 Cytotoxicity against human SGC7901 after 48 hrs by MTT assay 21486698

Literature References

PubMed DOI Target Context # Activities
21486698 10.1016/j.bmcl.2011.03.066 SGC-7901 1
21486698 10.1016/j.bmcl.2011.03.066 HepG2 1
21486698 10.1016/j.bmcl.2011.03.066 PC-3 1

Data from ChEMBL 36 via Core Engine