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Compound Detail

CHEMBL5186082

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COc1ccc2c(ccc3c4cc5c(cc4nnc23)OCO5)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186082
Phase Preclinical
Structure Type MOL
InChI Key IMPABAXTBFQROU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
3.67
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12N2O3
MW 304.31
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.18

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.4 7.4 40.0 1
RPMI 8402
CHEMBL612517
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 40.0 nM 7.4 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition meas... 35413618
RPMI 8402 IC50 = 70.0 nM 7.16 Cytotoxicity against human RPMI 8402 cells assessed as cell growth inhibition me... 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 HCT-116 1

Data from ChEMBL 36 via Core Engine