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Compound Detail

CHEMBL5200648

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C#CC1=Nc2ccccc2C(C)(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200648
Phase Preclinical
Structure Type MOL
InChI Key WWUZQEYBBQZGTO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

185.2
MW (Da)
2.62
ALogP
2
HBA
0
HBD
21.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11NO
MW 185.23
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.43

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H522
CHEMBL614387
 IC50 6.05 6.05 890.0 1
HCT-116
CHEMBL394
 IC50 5.25 5.25 5610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H522 IC50 = 890.0 nM 6.05 Cytotoxicity against human NCI-H522 cells assessed as reduction in cell viabilit... 35984756
HCT-116 IC50 = 5610.0 nM 5.25 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 35984756

Literature References

PubMed DOI Target Context # Activities
35984756 10.1021/acs.jmedchem.2c00909 NCI-H522 3
35984756 10.1021/acs.jmedchem.2c00909 HCT-116 1
35984756 10.1021/acs.jmedchem.2c00909 Unchecked 1

Data from ChEMBL 36 via Core Engine