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Compound Detail

CHEMBL1923260

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CCC[C@H](NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923260
Phase Preclinical
Structure Type MOL
InChI Key RYYAESVOIOREFP-FYXHJSOBSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
4.81
ALogP
4
HBA
1
HBD
96.0
PSA (Ų)
0.32
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 C20H18ClN3O3
MW 383.84
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.8 5.76 1580.0 2
U-266
CHEMBL2366315
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1580.0 nM 5.8 Antitumor activity against human MM1 cells after 24 to 72 hrs by MTT assay 22036213
U-266 IC50 = 1800.0 nM 5.75 Antitumor activity against human U266 cells after 24 to 72 hrs by MTT assay 22036213
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 Antitumor activity against human OCI-My4 cells after 24 to 72 hrs by MTT assay 22036213

Literature References

PubMed DOI Target Context # Activities
22036213 10.1016/j.bmc.2011.09.057 NON-PROTEIN TARGET 2
22036213 10.1016/j.bmc.2011.09.057 U-266 1

Data from ChEMBL 36 via Core Engine