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Compound Detail

CHEMBL2426498

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O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2426498
Phase Preclinical
Structure Type MOL
InChI Key HIWUTKCNKODAMJ-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
3.09
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.72
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 C26H38N4O2
MW 438.62
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 7.32
Kd 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal(3)malignant brain tumor-like protein 3
CHEMBL1287623
 IC50 7.32 6.2767 48.0 3
Lethal(3)malignant brain tumor-like protein 3
CHEMBL1287623
 Kd 6.41 6.41 390.0 1
Lethal(3)malignant brain tumor-like protein 1
CHEMBL1287622
 IC50 5.54 5.53 2900.0 2
Lethal(3)malignant brain tumor-like protein 1
CHEMBL1287622
 Kd 5.21 5.21 6200.0 1
MBT domain-containing protein 1
CHEMBL1287625
 IC50 4.96 4.96 11000.0 1
Lethal(3)malignant brain tumor-like protein 4
CHEMBL1287624
 IC50 4.8 4.8 16000.0 1
TP53-binding protein 1
CHEMBL2424509
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal(3)malignant brain tumor-like protein 3 IC50 = 48.0 nM 7.32 Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins... 24040942
Lethal(3)malignant brain tumor-like protein 3 IC50 = 71.0 nM 7.15 Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay 24040942
Lethal(3)malignant brain tumor-like protein 3 Kd = 390.0 nM 6.41 Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetri... 24040942
Lethal(3)malignant brain tumor-like protein 1 IC50 = 2900.0 nM 5.54 Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay 24040942
Lethal(3)malignant brain tumor-like protein 1 IC50 = 3000.0 nM 5.52 Inhibition of MBT domain containing L3MBTL1 (unknown origin) using H4K20me2 pept... 23292653
Lethal(3)malignant brain tumor-like protein 1 Kd = 6200.0 nM 5.21 Binding affinity to L3MBTL1 (unknown origin) by isothermal titration calorimetri... 24040942
MBT domain-containing protein 1 IC50 = 11000.0 nM 4.96 Inhibition of MBT domain containing MBTD1 (unknown origin) using H4K20me2 peptid... 23292653
Lethal(3)malignant brain tumor-like protein 4 IC50 = 16000.0 nM 4.8 Inhibition of MBT domain containing L3MBTL4 (unknown origin) using H4K20me2 pept... 23292653
TP53-binding protein 1 IC50 = 17000.0 nM 4.77 Inhibition of tudor domain containing 53BP1 (unknown origin) using H4K20me2 pept... 23292653
Lethal(3)malignant brain tumor-like protein 3 IC50 = 44000.0 nM 4.36 Inhibition of L3MBTL3 (unknown origin) using H4K20me2 peptide by Alpha-Screen me... 23292653

Literature References

PubMed DOI Target Context # Activities
24040942 10.1021/jm400919p Lethal(3)malignant brain tumor-like protein 3 3
24040942 10.1021/jm400919p Lethal(3)malignant brain tumor-like protein 1 2
24040942 10.1021/jm400919p Unchecked 2
24040942 10.1021/jm400919p Chromobox protein homolog 7 1
23292653 10.1038/nchembio.1157 Lysine-specific demethylase 5A 1
23292653 10.1038/nchembio.1157 E3 ubiquitin-protein ligase UHRF1 1
23292653 10.1038/nchembio.1157 TP53-binding protein 1 1
23292653 10.1038/nchembio.1157 Chromobox protein homolog 7 1
23292653 10.1038/nchembio.1157 Lethal(3)malignant brain tumor-like protein 1 1
23292653 10.1038/nchembio.1157 Lethal(3)malignant brain tumor-like protein 4 1
23292653 10.1038/nchembio.1157 Scm-like with four MBT domains protein 1 1
23292653 10.1038/nchembio.1157 MBT domain-containing protein 1 1
23292653 10.1038/nchembio.1157 Lethal(3)malignant brain tumor-like protein 3 1
24040942 10.1021/jm400919p MBT domain-containing protein 1 1
24040942 10.1021/jm400919p Scm-like with four MBT domains protein 1 1
24040942 10.1021/jm400919p TP53-binding protein 1 1
24040942 10.1021/jm400919p E3 ubiquitin-protein ligase UHRF1 1
24040942 10.1021/jm400919p PHD finger protein 23 1
24040942 10.1021/jm400919p Lysine-specific demethylase 5A 1
24040942 10.1021/jm400919p HEK-293T 1

Data from ChEMBL 36 via Core Engine