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Compound Detail

CHEMBL346481

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CC(C)(C)OC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346481
Phase Preclinical
Structure Type MOL
InChI Key XNVKVOKOYAOROU-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
1.50
ALogP
11
HBA
5
HBD
208.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N8O5
MW 496.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.53

Activity Summary

IC50 11 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.64 6.0967 23.0 3
Molecular identity unknown
CHEMBL612546
 IC50 7.18 6.43 66.0 6
CCRF-CEM
CHEMBL382
 IC50 6.35 5.475 450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 23.0 nM 7.64 Cell growth inhibition against mouse leukemia L1210 cells 3872941
Molecular identity unknown IC50 = 66.0 nM 7.18 Cell growth inhibition against human squamous cell carcinoma (SCC25) line 3872941
Molecular identity unknown IC50 = 80.0 nM 7.1 Cell growth inhibition against human squamous cell carcinoma (SCC78) line 3872941
Molecular identity unknown IC50 = 190.0 nM 6.72 Cell growth inhibition against human squamous cell carcinoma (SCC68) line 3872941
Molecular identity unknown IC50 = 430.0 nM 6.37 Cell growth inhibition against human squamous cell carcinoma (SCC78/R1) line 3872941
CCRF-CEM IC50 = 450.0 nM 6.35 Cell growth inhibition against CEM cell from human leukemic lymphoblasts 3872941
Molecular identity unknown IC50 = 1800.0 nM 5.75 Cell growth inhibition against human squamous cell carcinoma (SCC25/R1) line 3872941
Molecular identity unknown IC50 = 3500.0 nM 5.46 Cell growth inhibition against human squamous cell carcinoma (SCC68/R1) line 3872941
L1210 IC50 = 3500.0 nM 5.46 Cell growth inhibition against mouse leukemia L1210/R71 cells 3872941
L1210 IC50 = 6500.0 nM 5.19 Cell growth inhibition against mouse leukemia L1210/R81 cells 3872941
CCRF-CEM IC50 = 25000.0 nM 4.6 Cell growth inhibition against CEM/MTX cell from human leukemic lymphoblasts 3872941

Literature References

PubMed DOI Target Context # Activities
3872941 10.1021/jm50001a021 Mus musculus 24
3872941 10.1021/jm50001a021 Molecular identity unknown 6
3872941 10.1021/jm50001a021 L1210 3
3872941 10.1021/jm50001a021 CCRF-CEM 2

Data from ChEMBL 36 via Core Engine