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Compound Detail

CHEMBL255716

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

Basic Information

ChEMBL ID CHEMBL255716
Phase Preclinical
Structure Type MOL
InChI Key GDPZELPUJXYIEI-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
2.34
ALogP
10
HBA
0
HBD
91.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O5
MW 479.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.59

Activity Summary

IC50 11 meas. best 10.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 10.72 8.32 0.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.48 7.865 0.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 0.019 nM 10.72 Cytotoxicity against human P388 cells 18511275
NON-PROTEIN TARGET IC50 = 0.033 nM 10.48 Cytotoxicity against human RPMI-8240 cells 18511275
NON-PROTEIN TARGET IC50 = 0.3 nM 9.52 Cytotoxicity against human camptothecin-resistant P388/CPT45 cells 18511275
NON-PROTEIN TARGET IC50 = 2.2 nM 8.66 Cytotoxicity against human camptothecin-resistant CPT-K5 cells 18511275
NON-PROTEIN TARGET IC50 = 17.0 nM 7.77 Cytotoxicity against human KB3-1 cells after 4 days by MTT assay 18676151
P388 IC50 = 19.0 nM 7.72 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 33.0 nM 7.48 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce... 18676151
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ... 18676151
P388 IC50 = 300.0 nM 6.52 Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells ... 18676151
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 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 NON-PROTEIN TARGET 5
18511275 10.1016/j.bmcl.2008.05.005 NON-PROTEIN TARGET 3
18676151 10.1016/j.bmc.2008.06.046 P388 2
18511275 10.1016/j.bmcl.2008.05.005 DNA topoisomerase 1 1
18511275 10.1016/j.bmcl.2008.05.005 P388 1
18676151 10.1016/j.bmc.2008.06.046 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine