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Compound Detail

CHEMBL4452881

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O=c1c2ncn(CCCCO)c2nc2[nH]c(-c3ccc(F)cc3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452881
Phase Preclinical
Structure Type MOL
InChI Key ACDLOBXFGZEYKA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
1.95
ALogP
6
HBA
2
HBD
88.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FN5O2
MW 341.35
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.26 4.26 55500.0 1
CAPAN-1
CHEMBL614536
 IC50 4.25 4.25 56100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 55500.0 nM 4.26 Cytostatic activity against human NCI-H460 cells 30738653
CAPAN-1 IC50 = 56100.0 nM 4.25 Cytostatic activity against human Capan1 cells 30738653

Literature References

PubMed DOI Target Context # Activities
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 1 2
30738653 10.1016/j.bmc.2019.02.005 Unchecked 2
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 2 1
30738653 10.1016/j.bmc.2019.02.005 HEL 1
30738653 10.1016/j.bmc.2019.02.005 TERT-RPE1 1
30738653 10.1016/j.bmc.2019.02.005 CAPAN-1 1
30738653 10.1016/j.bmc.2019.02.005 NCI-H460 1
30738653 10.1016/j.bmc.2019.02.005 HL-60 1
30738653 10.1016/j.bmc.2019.02.005 K562 1
30738653 10.1016/j.bmc.2019.02.005 Z-138 1

Data from ChEMBL 36 via Core Engine