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Compound Detail

CHEMBL43150

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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43150
Phase Preclinical
Structure Type MOL
InChI Key PDQNTHNPCCERRM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

545.5
MW (Da)
0.51
ALogP
11
HBA
7
HBD
248.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N9O6
MW 545.52
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.29 8.29 5.1 1
A549
CHEMBL392
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 5.1 nM 8.29 Growth inhibition of CCRF-CEM human leukemic lymphoblasts 10780919
A549 IC50 = 23.0 nM 7.64 In vitro antitumor activity against A549 human non-small lung carcinoma cells co... 9022795

Literature References

PubMed DOI Target Context # Activities
10780919 10.1021/jm990630f CCRF-CEM 1
9022795 10.1021/jm9606453 Dihydrofolate reductase 1
9022795 10.1021/jm9606453 A549 1
9022795 10.1021/jm9606453 SCC-25 1

Data from ChEMBL 36 via Core Engine