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Compound Detail

CHEMBL46840

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COc1cc(-c2nccnc2-c2ccc(N(C)C)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46840
Phase Preclinical
Structure Type MOL
InChI Key FKSMRRWFDHHZFR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.90
ALogP
6
HBA
0
HBD
56.7
PSA (Ų)
0.66
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 C21H23N3O3
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.44

Activity Summary

IC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 6.52 6.52 303.0 1
NCI-H460
CHEMBL396
 IC50 6.15 6.15 707.0 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 = 303.0 nM 6.52 Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... 11931625
NCI-H460 IC50 = 707.0 nM 6.15 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