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Compound Detail

CHEMBL293948

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CC1=C(/N=C/N(C)C)C(=O)c2c(COC(N)=O)c3n(c2C1=O)CC(N)C3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293948
Phase Preclinical
Structure Type MOL
InChI Key AEINDCLJDOUBJJ-CGOBSMCZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
-0.30
ALogP
8
HBA
3
HBD
153.2
PSA (Ų)
0.48
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 C17H21N5O5
MW 375.39
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.40

Activity Summary

IC50 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.13 5.405 746.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 746.0 nM 6.13 Inhibitory concentration on parentral (sensitive) L1210 leukemia cells. 1906107
L1210 IC50 = 20800.0 nM 4.68 Inhibitory concentration on multidrug-resistant L1210 leukemia cells. 1906107

Literature References

PubMed DOI Target Context # Activities
1906107 10.1021/jm00111a004 L1210 2
1906107 10.1021/jm00111a004 Unchecked 1

Data from ChEMBL 36 via Core Engine