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Compound Detail

CHEMBL2261603

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COC1=NC(C)(Cl)CC=C1NC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2261603
Phase Preclinical
Structure Type MOL
InChI Key AQMRXKMJHQAHSM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

242.7
MW (Da)
0.82
ALogP
5
HBA
2
HBD
58.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15ClN4O
MW 242.71
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.57

Activity Summary

Ki 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL5221
 Ki 7.47 7.47 33.9 1
Unchecked
CHEMBL612545
 Ki 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nischarin Ki = 33.88 nM 7.47 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -
Unchecked Ki = 100000.0 nM 4.0 Binding affinity to I2 imidazoline binding site (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-004-0023-9 Unchecked 1
- 10.1007/s00044-004-0023-9 Nischarin 1

Data from ChEMBL 36 via Core Engine