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Compound Detail

CHEMBL257360

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

Basic Information

ChEMBL ID CHEMBL257360
Phase Preclinical
Structure Type MOL
InChI Key XJYYWQPJMRZABC-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
2.94
ALogP
9
HBA
0
HBD
78.3
PSA (Ų)
0.36
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 C26H30N4O5
MW 478.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.56

Activity Summary

IC50 11 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 10.46 8.96 0.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.35 7.7256 0.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 0.035 nM 10.46 Cytotoxicity against human P388 cells 18511275
NON-PROTEIN TARGET IC50 = 0.045 nM 10.35 Cytotoxicity against human RPMI-8240 cells 18511275
NON-PROTEIN TARGET IC50 = 0.07 nM 10.15 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
P388 IC50 = 35.0 nM 7.46 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 19299037
NON-PROTEIN TARGET IC50 = 45.0 nM 7.35 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 19299037
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity against human KB3-1 cells after 4 days after MTT assay 19299037
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Cytotoxicity against mouse P388/CPT45 cells after 4 days by MTT assay 19299037
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... 19299037
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Cytotoxicity against multidrug resistant human KBV1 cells overexpressing MDR1 af... 19299037
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Cytotoxicity against human CPT-K5 cells after 4 days by MTT assay 19299037

Literature References

PubMed DOI Target Context # Activities
19299037 10.1016/j.ejmech.2009.02.004 NON-PROTEIN TARGET 6
18511275 10.1016/j.bmcl.2008.05.005 NON-PROTEIN TARGET 3
18511275 10.1016/j.bmcl.2008.05.005 DNA topoisomerase 1 1
18511275 10.1016/j.bmcl.2008.05.005 P388 1
19299037 10.1016/j.ejmech.2009.02.004 P388 1
19299037 10.1016/j.ejmech.2009.02.004 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine