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Compound Detail

CHEMBL3134138

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O=C(CCc1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCCC1

Basic Information

ChEMBL ID CHEMBL3134138
Phase Preclinical
Structure Type MOL
InChI Key WFWJFGLKDLIHNR-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
3.31
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.81
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 C22H33N3O
MW 355.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 5.62
Kd 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal(3)malignant brain tumor-like protein 3
CHEMBL1287623
IC50 5.62 5.62 2400.0 1
Lethal(3)malignant brain tumor-like protein 3
CHEMBL1287623
Kd 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
24466405 10.1039/c3md00197k Lethal(3)malignant brain tumor-like protein 3 2
24466405 10.1039/c3md00197k PHD finger protein 23 1
24466405 10.1039/c3md00197k Lysine-specific demethylase 5A 1
24466405 10.1039/c3md00197k E3 ubiquitin-protein ligase UHRF1 1
24466405 10.1039/c3md00197k Chromobox protein homolog 7 1
24466405 10.1039/c3md00197k TP53-binding protein 1 1
24466405 10.1039/c3md00197k MBT domain-containing protein 1 1
24466405 10.1039/c3md00197k Lethal(3)malignant brain tumor-like protein 1 1

Data from ChEMBL 36 via Core Engine