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Compound Detail

CHEMBL145377

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COc1ccc2[nH]c3c(C)c4ccnc(COC(C)=O)c4cc3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145377
Phase Preclinical
Structure Type MOL
InChI Key RKFJAZDWMUFMEF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.25
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.57
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 C20H18N2O3
MW 334.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness 0.31

Activity Summary

IC50 4 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 5.85 5.85 1400.0 1
NCI-H460
CHEMBL396
 IC50 5.77 5.77 1700.0 1
NCI-H358
CHEMBL614135
 IC50 5.7 5.7 2000.0 1
NCI-H417
CHEMBL613517
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 1400.0 nM 5.85 Cytotoxicity against H69 human lung cancer cell line 1479585
NCI-H460 IC50 = 1700.0 nM 5.77 Cytotoxicity against H 460 human lung cancer cell line 1479585
NCI-H358 IC50 = 2000.0 nM 5.7 Cytotoxicity against H 358 human lung cancer cell line 1479585
NCI-H417 IC50 = 2800.0 nM 5.55 Cytotoxicity against N 417 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