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Compound Detail

CHEMBL141493

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COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3c(N)c12

Basic Information

ChEMBL ID CHEMBL141493
Phase Preclinical
Structure Type MOL
InChI Key KNZNOVXFIXHFPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.27
ALogP
5
HBA
2
HBD
80.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O2
MW 338.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 220.0 nM 6.66 Evaluated for concentration which when added to cultures of L1210 leukemia cells... 3572974

Literature References

PubMed DOI Target Context # Activities
3572974 10.1021/jm00388a019 Calf thymus DNA 9
3572974 10.1021/jm00388a019 P388 2
3959026 10.1021/jm00154a008 Calf thymus DNA 2
3572974 10.1021/jm00388a019 L1210 1
3572974 10.1021/jm00388a019 Nucleic Acid 1
3959026 10.1021/jm00154a008 L1210 1
3959026 10.1021/jm00154a008 HCT-8 1
3959026 10.1021/jm00154a008 Mus musculus 1
3959026 10.1021/jm00154a008 P388 1
3959026 10.1021/jm00154a008 Unchecked 1

Data from ChEMBL 36 via Core Engine