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Compound Detail

CHEMBL484348

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COc1cc2c(=O)n(CCN(CC#N)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484348
Phase Preclinical
Structure Type MOL
InChI Key DBBXCMJULIRSCZ-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
3.68
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N4O5
MW 474.52
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.70

Activity Summary

IC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.7 7.575 2.0 6
P388
CHEMBL389
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human RPMI8402 cells after MTT assay 18829334
P388 IC50 = 2.0 nM 8.7 Cytotoxicity against mouse P388 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Cytotoxicity against human KB3-1 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 9.0 nM 8.05 Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... 18829334
NON-PROTEIN TARGET IC50 = 43.0 nM 7.37 Cytotoxicity against multidrug resistant human KBV-1 cells overexpressing MDR1 a... 18829334
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Cytotoxicity against camptothecin-resistant and TOP1 deficient mouse P388/CPT45 ... 18829334
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against camptothecin-resistant human CPT-K5 cells after MTT assay 18829334

Literature References

PubMed DOI Target Context # Activities
18829334 10.1016/j.bmc.2008.09.002 MDA-MB-231 8
18829334 10.1016/j.bmc.2008.09.002 NON-PROTEIN TARGET 6
18829334 10.1016/j.bmc.2008.09.002 DNA topoisomerase 1 1
18829334 10.1016/j.bmc.2008.09.002 P388 1

Data from ChEMBL 36 via Core Engine