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Compound Detail

CHEMBL4085850

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O=C(O)CCNc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085850
Phase Preclinical
Structure Type MOL
InChI Key KHVDBPVTFXQMEB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.8
MW (Da)
3.05
ALogP
6
HBA
5
HBD
153.2
PSA (Ų)
0.31
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 C16H14ClN5O5
MW 391.77
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BCoR-BCL6
CHEMBL4106125
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BCoR-BCL6 IC50 = 130.0 nM 6.89 Inhibition of C-terminal biotin-labelled BCoR/wild-type BCL6 BTB domain (unknown... 28760529

Literature References

PubMed DOI Target Context # Activities
28760529 10.1016/j.bmc.2017.07.037 No relevant target 2
28760529 10.1016/j.bmc.2017.07.037 BCoR-BCL6 1

Data from ChEMBL 36 via Core Engine