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Compound Detail

CHEMBL142232

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CNC(=O)OCc1c2ccncc2c(C)c2c1[nH]c1ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142232
Phase Preclinical
Structure Type MOL
InChI Key KCKJVLUFUWEYGI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.04
ALogP
4
HBA
2
HBD
76.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O3
MW 349.39
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.10

Activity Summary

IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.22 7.22 60.0 1
NCI-H417
CHEMBL613517
 IC50 7.05 7.05 90.0 1
NCI-H358
CHEMBL614135
 IC50 7.0 7.0 100.0 1
NCI-H69
CHEMBL614805
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 60.0 nM 7.22 Cytotoxicity against H 460 human lung cancer cell line 1479585
NCI-H417 IC50 = 90.0 nM 7.05 Cytotoxicity against N 417 human lung cancer cell line 1479585
NCI-H358 IC50 = 100.0 nM 7.0 Cytotoxicity against H 358 human lung cancer cell line 1479585
NCI-H69 IC50 = 220.0 nM 6.66 Cytotoxicity against H69 human lung cancer cell line 1479585

Literature References

PubMed DOI Target Context # Activities
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