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Compound Detail

CHEMBL422225

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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422225
Phase Preclinical
Structure Type MOL
InChI Key AHTGHRYUTABCAE-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
1.53
ALogP
11
HBA
4
HBD
199.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N8O5
MW 510.56
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.62

Activity Summary

IC50 15 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.25 5.4167 56.0 3
Molecular identity unknown
CHEMBL612546
 IC50 6.43 6.158 370.0 10
CCRF-CEM
CHEMBL382
 IC50 6.3 6.255 500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 56.0 nM 7.25 Cell growth inhibition against mouse leukemia L1210 cells 3872941
Molecular identity unknown IC50 = 370.0 nM 6.43 Cell growth inhibition against human squamous cell carcinoma (SCC68) line 3872941
Molecular identity unknown IC50 = 400.0 nM 6.4 Cell growth inhibition against human squamous cell carcinoma (SCC25) line 3872941
Molecular identity unknown IC50 = 400.0 nM 6.4 Cell-growth inhibition against SCC25 cell line 3385730
Molecular identity unknown IC50 = 480.0 nM 6.32 Cell growth inhibition against human squamous cell carcinoma (SCC78) line 3872941
CCRF-CEM IC50 = 500.0 nM 6.3 Cell growth inhibition against CEM/MTX cell from human leukemic lymphoblasts 3872941
Molecular identity unknown IC50 = 600.0 nM 6.22 Cell-growth inhibition against SCC15 cell line 3385730
CCRF-CEM IC50 = 620.0 nM 6.21 Cell growth inhibition against CEM cell from human leukemic lymphoblasts 3872941
Molecular identity unknown IC50 = 780.0 nM 6.11 Cell growth inhibition against human squamous cell carcinoma (SCC25/R1) line 3872941
Molecular identity unknown IC50 = 780.0 nM 6.11 Cell-growth inhibition against SCC25/R1 cell line 3385730
Molecular identity unknown IC50 = 1300.0 nM 5.89 Cell-growth inhibition against SCC15/R1 cell line 3385730
Molecular identity unknown IC50 = 1400.0 nM 5.85 Cell growth inhibition against human squamous cell carcinoma (SCC68/R1) line 3872941
Molecular identity unknown IC50 = 1400.0 nM 5.85 Cell growth inhibition against human squamous cell carcinoma (SCC78/R1) line 3872941
L1210 IC50 = 25000.0 nM 4.6 Cell growth inhibition against mouse leukemia L1210/R81 cells 3872941
L1210 IC50 = 40000.0 nM 4.4 Cell growth inhibition against mouse leukemia L1210/R71 cells 3872941

Literature References

PubMed DOI Target Context # Activities
3872941 10.1021/jm50001a021 Mus musculus 20
6796689 10.1021/jm00144a016 Dihydrofolate reductase 6
3872941 10.1021/jm50001a021 Molecular identity unknown 6
3385730 10.1021/jm00402a013 Molecular identity unknown 4
3872941 10.1021/jm50001a021 L1210 3
3872941 10.1021/jm50001a021 CCRF-CEM 2
6796689 10.1021/jm00144a016 L1210 1

Data from ChEMBL 36 via Core Engine