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Compound Detail

CHEMBL71086

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

Basic Information

ChEMBL ID CHEMBL71086
Phase Preclinical
Structure Type MOL
InChI Key VQKWAUROYFTROF-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
2.41
ALogP
9
HBA
0
HBD
87.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O5
MW 422.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 15 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.64 8.115 0.2 8
RPMI 8402
CHEMBL612517
 IC50 9.0 8.0733 1.0 3
P388
CHEMBL389
 IC50 8.7 7.67 2.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.23 nM 9.64 Cytotoxicity against human camptothecin-resistant P388/CPT45 cells 18511275
NON-PROTEIN TARGET IC50 = 0.74 nM 9.13 Cytotoxicity against human camptothecin-resistant CPT-K5 cells 18511275
RPMI 8402 IC50 = 1.0 nM 9.0 Cytotoxicity against human lymphoblast tumor cell line RPM18402 12392745
RPMI 8402 IC50 = 1.0 nM 9.0 Cytotoxic activity against human lymphoblast tumor cell line RPMI8402 after 4 da... 12747798
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 RPMI8402 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce... 18676151
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ... 18676151
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 Cytotoxicity against human KB3-1 cells after 4 days by MTT assay 18676151
P388 IC50 = 230.0 nM 6.64 Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells ... 18676151
RPMI 8402 IC50 = 600.0 nM 6.22 Cytotoxicity using camptothecin-resistant variant of RPM18402 (CPT-K5) possessin... 12392745
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Cytotoxic activity against human lymphoblast tumor cell line CPT-K5 after 4 days... 12747798
NON-PROTEIN TARGET IC50 = 740.0 nM 6.13 Cytotoxicity against human camptothecin-resistant CPT-K5 cells after 4 days by M... 18676151

Literature References

PubMed DOI Target Context # Activities
12392745 10.1016/s0960-894x(02)00737-0 Mus musculus 8
18676151 10.1016/j.bmc.2008.06.046 NON-PROTEIN TARGET 5
18511275 10.1016/j.bmcl.2008.05.005 NON-PROTEIN TARGET 3
12392745 10.1016/s0960-894x(02)00737-0 RPMI 8402 2
18676151 10.1016/j.bmc.2008.06.046 P388 2
14505635 10.1016/s0960-894x(03)00797-2 DNA topoisomerase 1 1
12392745 10.1016/s0960-894x(02)00737-0 DNA topoisomerase 1 1
12392745 10.1016/s0960-894x(02)00737-0 DNA topoisomerase II 1
12747798 10.1021/jm020498a DNA topoisomerase 1 1
12747798 10.1021/jm020498a RPMI 8402 1
12747798 10.1021/jm020498a NON-PROTEIN TARGET 1
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