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Compound Detail

CHEMBL419844

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Cc1c2ccnc(C(=O)NCCNCCO)c2cc2c3cc(O)ccc3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419844
Phase Preclinical
Structure Type MOL
InChI Key YZXYCGSCNKUVML-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.21
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O3
MW 392.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.10

Activity Summary

IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.57 7.57 27.0 1
MC-38
CHEMBL612821
 IC50 6.59 6.59 259.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 27.0 nM 7.57 In vitro cytotoxicity against L1210 (murine leukemia) cells. 8057291
MC-38 IC50 = 259.0 nM 6.59 Tested for cytotoxicity against C38 cell lines measured by MAT assay 8057291

Literature References

PubMed DOI Target Context # Activities
8057291 10.1021/jm00041a024 Mus musculus 2
8057291 10.1021/jm00041a024 L1210 1
8057291 10.1021/jm00041a024 MC-38 1

Data from ChEMBL 36 via Core Engine