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Compound Detail

CHEMBL1808061

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COc1cc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)c(OC)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1808061
Phase Preclinical
Structure Type MOL
InChI Key WMEXQYQNBCJWGE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
4.19
ALogP
8
HBA
1
HBD
93.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4O4
MW 462.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.29

Activity Summary

IC50 3 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.16 5.105 7000.0 2
MCF7
CHEMBL387
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Cytotoxic activity against drug-resistant MDR1-deficient human NCI/ADR cells exp... 21680190
NON-PROTEIN TARGET IC50 = 9000.0 nM 5.05 Cytotoxic activity against Pgp-deficient human MCF7/VP cells expressing MRP1 aft... 21680190
MCF7 IC50 = 24000.0 nM 4.62 Cytotoxic activity against drug-sensitive Pgp-, MRP1-deficient human MCF7 cells ... 21680190

Literature References

PubMed DOI Target Context # Activities
21680190 10.1016/j.bmc.2011.05.030 MCF7 4
21680190 10.1016/j.bmc.2011.05.030 Unchecked 2
21680190 10.1016/j.bmc.2011.05.030 NON-PROTEIN TARGET 2
21680190 10.1016/j.bmc.2011.05.030 COLO 205 1
21680190 10.1016/j.bmc.2011.05.030 EKVX 1
21680190 10.1016/j.bmc.2011.05.030 HOP-62 1
21680190 10.1016/j.bmc.2011.05.030 NCI-H226 1
21680190 10.1016/j.bmc.2011.05.030 NCI-H23 1
21680190 10.1016/j.bmc.2011.05.030 NCI-H322M 1
21680190 10.1016/j.bmc.2011.05.030 NCI-H460 1
21680190 10.1016/j.bmc.2011.05.030 NCI-H522 1
21680190 10.1016/j.bmc.2011.05.030 SNB-19 1
21680190 10.1016/j.bmc.2011.05.030 MDA-MB-468 1
21680190 10.1016/j.bmc.2011.05.030 HCT-116 1
21680190 10.1016/j.bmc.2011.05.030 HCT-15 1
21680190 10.1016/j.bmc.2011.05.030 HT-29 1
21680190 10.1016/j.bmc.2011.05.030 KM12 1
21680190 10.1016/j.bmc.2011.05.030 SW-620 1
21680190 10.1016/j.bmc.2011.05.030 SF-268 1
21680190 10.1016/j.bmc.2011.05.030 SF-295 1

Data from ChEMBL 36 via Core Engine