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Compound Detail

CHEMBL1235119

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O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1235119
Phase Preclinical
Structure Type MOL
InChI Key CQERVFFAOOUFEQ-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
2.54
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20BrN3O
MW 338.25
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.56

Activity Summary

IC50 10 meas. best 5.55
Kd 3 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal(3)malignant brain tumor-like protein 3
CHEMBL1287623
 IC50 5.55 5.234 2800.0 5
Lethal(3)malignant brain tumor-like protein 1
CHEMBL1287622
 IC50 5.38 5.095 4200.0 4
Lethal(3)malignant brain tumor-like protein 1
CHEMBL1287622
 Kd 5.3 5.1233 5000.0 3
Lethal(3)malignant brain tumor-like protein 4
CHEMBL1287624
 IC50 4.16 4.16 69000.0 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 = 2800.0 nM 5.55 Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate in... 24466405
Lethal(3)malignant brain tumor-like protein 3 IC50 = 3100.0 nM 5.51 Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay 24040942
Lethal(3)malignant brain tumor-like protein 1 IC50 = 4200.0 nM 5.38 Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay 24040942
Lethal(3)malignant brain tumor-like protein 3 IC50 = 4700.0 nM 5.33 Inhibition of L3MBTL3 (unknown origin) using H4K20me2 as substrate after 30 mins... 24040942
Lethal(3)malignant brain tumor-like protein 3 IC50 = 4800.0 nM 5.32 Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibitio... -
Lethal(3)malignant brain tumor-like protein 1 Kd = 5000.0 nM 5.3 Binding affinity to human L3MBTL1 assessed as dissociation constant by isotherma... 21417280
Lethal(3)malignant brain tumor-like protein 1 IC50 = 6000.0 nM 5.22 Binding affinity to human L3MBTL1 by chemiluminescent assay 21417280
Lethal(3)malignant brain tumor-like protein 1 IC50 = 7900.0 nM 5.1 Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed... -
Lethal(3)malignant brain tumor-like protein 1 Kd = 8600.0 nM 5.07 Binding affinity to L3MBTL1 (unknown origin) by isothermal titration calorimetry -
Lethal(3)malignant brain tumor-like protein 1 Kd = 10000.0 nM 5.0 Displacement of FAM-AHA-ARTKQTARK(Me)STGGKA-CO2H from human L3MBTL1 assessed as ... 21417280
Lethal(3)malignant brain tumor-like protein 1 IC50 = 21000.0 nM 4.68 Inhibition of His-tagged L3MBTL1 (unknown origin) using H4K20Me1 as substrate in... 24466405
Lethal(3)malignant brain tumor-like protein 3 IC50 = 35000.0 nM 4.46 Binding affinity to L3MBTL3 by chemiluminescent assay 21417280
Lethal(3)malignant brain tumor-like protein 4 IC50 = 69000.0 nM 4.16 Binding affinity to L3MBTL4 by chemiluminescent assay 21417280

Literature References

PubMed DOI Target Context # Activities
32191458 10.1021/acs.jmedchem.9b01895 Aldehyde oxidase 6
- 10.1039/C1MD00195G Lethal(3)malignant brain tumor-like protein 1 6
33691794 10.1186/s13148-021-01037-1 A549 4
21417280 10.1021/jm200045v Lethal(3)malignant brain tumor-like protein 1 3
- 10.1039/C1MD00195G Chromobox protein homolog 7 2
21417280 10.1021/jm200045v Unchecked 2
- 10.1039/C1MD00195G MBT domain-containing protein 1 2
- 10.1039/C1MD00195G Lethal(3)malignant brain tumor-like protein 4 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24040942 10.1021/jm400919p Lethal(3)malignant brain tumor-like protein 3 2
- 10.1039/C1MD00195G Scm-like with four MBT domains protein 1 2
24040942 10.1021/jm400919p Lethal(3)malignant brain tumor-like protein 1 1
24040942 10.1021/jm400919p Lysine-specific demethylase 5A 1
24040942 10.1021/jm400919p PHD finger protein 23 1
24040942 10.1021/jm400919p Scm-like with four MBT domains protein 1 1
21417280 10.1021/jm200045v Chromobox protein homolog 7 1
24040942 10.1021/jm400919p MBT domain-containing protein 1 1
21417280 10.1021/jm200045v MBT domain-containing protein 1 1
21417280 10.1021/jm200045v Scm-like with four MBT domains protein 1 1

Data from ChEMBL 36 via Core Engine