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Compound Detail

CHEMBL295356

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COc1cc(-c2ncn(C)c2-c2cc(Cl)c3c(ccn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295356
Phase Preclinical
Structure Type MOL
InChI Key WEMKNPHCKIVFCR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.93
ALogP
6
HBA
0
HBD
50.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN3O3
MW 411.89
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.92 7.92 12.0 1
HCT-15
CHEMBL612263
 IC50 7.92 7.92 12.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 220.0 ng.hr.mL-1 -
Cmax 315.62 nM -
F 10.2 % Eutheria

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 12.0 nM 7.92 Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... 11931625
NCI-H460 IC50 = 12.0 nM 7.92 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