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Compound Detail

CHEMBL3798578

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Cc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc(C)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798578
Phase Preclinical
Structure Type MOL
InChI Key WNRFCVFYUVINJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.35
ALogP
5
HBA
1
HBD
78.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23FN4O3
MW 386.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.84

Activity Summary

Kd 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WD repeat-containing protein 5
CHEMBL1075317
 Kd 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WD repeat-containing protein 5 Kd = 330.0 nM 6.48 Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in ... 26958703

Literature References

PubMed DOI Target Context # Activities
26958703 10.1021/acs.jmedchem.5b01630 WD repeat-containing protein 5 2

Data from ChEMBL 36 via Core Engine