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Compound Detail

CHEMBL496473

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COc1cc2c(=O)n(CCNC(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496473
Phase Preclinical
Structure Type MOL
InChI Key LOCZJAWQZKWQFJ-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.84
ALogP
9
HBA
1
HBD
96.7
PSA (Ų)
0.46
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 C23H24N4O5
MW 436.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.44

Activity Summary

IC50 7 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.3 8.238 0.5 5
P388
CHEMBL389
 IC50 8.7 7.83 2.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.5 nM 9.3 Cytotoxicity against human KB3-1 cells after 4 days by MTT assay 18676151
P388 IC50 = 2.0 nM 8.7 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ... 18676151
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce... 18676151
P388 IC50 = 110.0 nM 6.96 Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells ... 18676151
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Cytotoxicity against human camptothecin-resistant CPT-K5 cells after 4 days by M... 18676151

Literature References

PubMed DOI Target Context # Activities
18676151 10.1016/j.bmc.2008.06.046 MDA-MB-231 8
18676151 10.1016/j.bmc.2008.06.046 NON-PROTEIN TARGET 5
18676151 10.1016/j.bmc.2008.06.046 P388 2
18676151 10.1016/j.bmc.2008.06.046 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine