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Compound Detail

CHEMBL84183

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Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c1[nH]c1ccc(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84183
Phase Preclinical
Structure Type MOL
InChI Key IOMRZKILEJIZJX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.17
ALogP
4
HBA
3
HBD
81.2
PSA (Ų)
0.52
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 C21H22N4O2
MW 362.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.32

Activity Summary

IC50 2 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.31 8.31 4.9 1
MC-38
CHEMBL612821
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 4.9 nM 8.31 In vitro cytotoxicity against L1210 (murine leukemia) cells. 8057291
MC-38 IC50 = 22.0 nM 7.66 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 8
8057291 10.1021/jm00041a024 L1210 1
8057291 10.1021/jm00041a024 MC-38 1

Data from ChEMBL 36 via Core Engine