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Compound Detail

CHEMBL1927601

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COc1ccc(-n2nncc2-c2cc(OC)c(OC)c(OC)c2)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1927601
Phase Preclinical
Structure Type MOL
InChI Key AUEXCEBNNCXBNF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.38
ALogP
9
HBA
2
HBD
108.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O6
MW 373.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.28

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.58 4.58 26600.0 1
HT-29
CHEMBL384
 IC50 4.19 4.19 64300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 26600.0 nM 4.58 Cytotoxicity against human NCI-H460 cells by alamar blue assay 22137934
HT-29 IC50 = 64300.0 nM 4.19 Cytotoxicity against human HT-29 cells by alamar blue assay 22137934

Literature References

PubMed DOI Target Context # Activities
22137934 10.1016/j.bmc.2011.11.010 MCF7 1
22137934 10.1016/j.bmc.2011.11.010 NCI-H460 1
22137934 10.1016/j.bmc.2011.11.010 HT-29 1
22137934 10.1016/j.bmc.2011.11.010 CCRF-CEM 1
22137934 10.1016/j.bmc.2011.11.010 ADMET 1
22137934 10.1016/j.bmc.2011.11.010 Unchecked 1
22137934 10.1016/j.bmc.2011.11.010 Tubulin 1

Data from ChEMBL 36 via Core Engine