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Compound Detail

CHEMBL4632354

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CC(C)NC(=N)NC(=N)Nc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4632354
Phase Preclinical
Structure Type MOL
InChI Key AWSKDOXLIRRIDP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
1.69
ALogP
2
HBA
5
HBD
83.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16FN5
MW 237.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.12 5.12 7500.0 1
A2780
CHEMBL614004
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31864776
A2780 IC50 = 28000.0 nM 4.55 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 31864776

Literature References

PubMed DOI Target Context # Activities
31864776 10.1016/j.bmc.2019.115258 UMUC3 1
31864776 10.1016/j.bmc.2019.115258 T-24 1
31864776 10.1016/j.bmc.2019.115258 A2780 1
31864776 10.1016/j.bmc.2019.115258 A549 1
31864776 10.1016/j.bmc.2019.115258 HCT-116 1

Data from ChEMBL 36 via Core Engine