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Compound Detail

CHEMBL4517351

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Cc1c(CO)c(CO)c2c3ccccc3c(N3CCCCC3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517351
Phase Preclinical
Structure Type MOL
InChI Key LFMYXUOZFLQDNG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.77
ALogP
5
HBA
2
HBD
61.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O2
MW 325.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.98 5.98 1040.0 1
Unchecked
CHEMBL612545
 IC50 5.88 5.88 1330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1040.0 nM 5.98 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 30776229
Unchecked IC50 = 1330.0 nM 5.88 Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab... 30776229

Literature References

PubMed DOI Target Context # Activities
30776229 10.1021/acs.jmedchem.8b01689 Unchecked 2
30776229 10.1021/acs.jmedchem.8b01689 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine