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Compound Detail

CHEMBL4455495

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O=c1c2ncn(CCC(CO)CO)c2nc2[nH]c(-c3ccccc3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455495
Phase Preclinical
Structure Type MOL
InChI Key XJMWZJDAOYYIFU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
1.03
ALogP
7
HBA
3
HBD
108.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N5O3
MW 353.38
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAPAN-1
CHEMBL614536
 IC50 4.23 4.23 58300.0 1
TERT-RPE1
CHEMBL615013
 IC50 4.11 4.11 78600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAPAN-1 IC50 = 58300.0 nM 4.23 Cytostatic activity against human Capan1 cells 30738653
TERT-RPE1 IC50 = 78600.0 nM 4.11 Cytostatic activity against human hTERT-RPE1 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 Human alphaherpesvirus 3 2
30738653 10.1016/j.bmc.2019.02.005 Human betaherpesvirus 5 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