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Compound Detail

CHEMBL19569

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CNC(=O)OCc1c2ccncc2c(C)c2c1[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19569
Phase Preclinical
Structure Type MOL
InChI Key JEURWCFQOJUTQI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
4.03
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O2
MW 319.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness 0.13

Activity Summary

IC50 4 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.77 6.77 170.0 1
NCI-H358
CHEMBL614135
 IC50 6.72 6.72 190.0 1
NCI-H417
CHEMBL613517
 IC50 6.48 6.48 330.0 1
NCI-H69
CHEMBL614805
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 170.0 nM 6.77 Cytotoxicity against H 460 human lung cancer cell line 1479585
NCI-H358 IC50 = 190.0 nM 6.72 Cytotoxicity against H 358 human lung cancer cell line 1479585
NCI-H417 IC50 = 330.0 nM 6.48 Cytotoxicity against N 417 human lung cancer cell line 1479585
NCI-H69 IC50 = 860.0 nM 6.07 Cytotoxicity against H69 human lung cancer cell line 1479585

Literature References

PubMed DOI Target Context # Activities
3599025 10.1021/jm00390a014 P388 12
3599025 10.1021/jm00390a014 HeLa 4
1479585 10.1021/jm00104a011 NCI-H69 1
1479585 10.1021/jm00104a011 NCI-H417 1
1479585 10.1021/jm00104a011 NCI-H460 1
1479585 10.1021/jm00104a011 NCI-H358 1

Data from ChEMBL 36 via Core Engine