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Compound Detail

CHEMBL301341

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COc1cc(-c2[nH]c(-c3ccoc3)nc2-c2ccc(N(C)C)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301341
Phase Preclinical
Structure Type MOL
InChI Key DFCHGICQYHQGCO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
5.10
ALogP
6
HBA
1
HBD
72.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O4
MW 419.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 7.17 7.17 67.0 1
NCI-H460
CHEMBL396
 IC50 6.72 6.72 190.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - -
Cmax - - -
F - % -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 67.0 nM 7.17 Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... 11931625
NCI-H460 IC50 = 190.0 nM 6.72 Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel... 11931625

Literature References

PubMed DOI Target Context # Activities
11931625 10.1021/jm010523x ADMET 3
11931625 10.1021/jm010523x HCT-15 1
11931625 10.1021/jm010523x NCI-H460 1
11931625 10.1021/jm010523x Tubulin 1

Data from ChEMBL 36 via Core Engine