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Compound Detail

CHEMBL42142

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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4cccc(C(=O)O)c4)C(=O)O)cc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42142
Phase Preclinical
Structure Type MOL
InChI Key DVEARENAOKZZSD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

573.6
MW (Da)
1.29
ALogP
11
HBA
7
HBD
248.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N9O6
MW 573.57
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.64

Activity Summary

IC50 3 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCC-25
CHEMBL614901
 IC50 8.54 8.54 2.9 1
CCRF-CEM
CHEMBL382
 IC50 8.12 8.12 7.5 1
A549
CHEMBL392
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCC-25 IC50 = 2.9 nM 8.54 In vitro antitumor activity against SCC25 human head and neck squamous carcinoma... 9022795
CCRF-CEM IC50 = 7.5 nM 8.12 Growth inhibition of CCRF-CEM human leukemic lymphoblasts 10780919
A549 IC50 = 45.0 nM 7.35 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