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Compound Detail

CHEMBL5194864

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COc1cc2ncc3c4cc5c(cc4ccc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194864
Phase Preclinical
Structure Type MOL
InChI Key CTDGQNSCNVWLDW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
4.29
ALogP
5
HBA
0
HBD
49.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15NO4
MW 333.34
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness 0.10

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI 8402
CHEMBL612517
 IC50 5.35 5.35 4500.0 1
K5
CHEMBL2366152
 IC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI 8402 IC50 = 4500.0 nM 5.35 Cytotoxicity against human RPMI 8402 cells assessed as cell growth inhibition me... 35413618
K5 IC50 = 10800.0 nM 4.97 Cytotoxicity against human camptothecin-resistant K5 cells assessed as cell grow... 35413618

Literature References

PubMed DOI Target Context # Activities
35413618 10.1016/j.ejmech.2022.114304 RPMI 8402 1
35413618 10.1016/j.ejmech.2022.114304 K5 1

Data from ChEMBL 36 via Core Engine