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Compound Detail

CHEMBL520825

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CCN(CC#N)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520825
Phase Preclinical
Structure Type MOL
InChI Key LOJRVBXMZLTTHL-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.29
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.31
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 C25H24N4O5
MW 460.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.0 7.68 1.0 6
P388
CHEMBL389
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.0 nM 9.0 Cytotoxicity against human RPMI8402 cells after MTT assay 18829334
P388 IC50 = 1.0 nM 9.0 Cytotoxicity against mouse P388 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Cytotoxicity against human KB3-1 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... 18829334
NON-PROTEIN TARGET IC50 = 34.0 nM 7.47 Cytotoxicity against multidrug resistant human KBV-1 cells overexpressing MDR1 a... 18829334
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Cytotoxicity against camptothecin-resistant and TOP1 deficient mouse P388/CPT45 ... 18829334
NON-PROTEIN TARGET IC50 = 670.0 nM 6.17 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