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Compound Detail

CHEMBL388917

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Cc1cc2c(o1)c(-c1ccc(CO)o1)nn2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388917
Phase Preclinical
Structure Type MOL
InChI Key KSBWACMKGATUBJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
3.74
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O3
MW 308.34
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACHN
CHEMBL614519
 IC50 6.4 6.4 400.0 1
NCI-H226
CHEMBL614740
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACHN IC50 = 400.0 nM 6.4 Antitumor activity against human ACHN cells after 48 hrs by MTT assay 20097456
NCI-H226 IC50 = 2000.0 nM 5.7 Antitumor activity against human NCI-H226 cells after 48 hrs by MTT assay 20097456

Literature References

PubMed DOI Target Context # Activities
17189698 10.1016/j.bmc.2006.12.001 HL-60 20
17189698 10.1016/j.bmc.2006.12.001 U-937 1
17189698 10.1016/j.bmc.2006.12.001 K562 1
17189698 10.1016/j.bmc.2006.12.001 Unchecked 1
20097456 10.1016/j.ejmech.2009.12.039 NCI-H226 1
20097456 10.1016/j.ejmech.2009.12.039 ACHN 1
19435666 10.1016/j.bmcl.2009.04.101 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine