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Compound Detail

CHEMBL3927420

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CC1(C)CC(n2cc(-c3ccccc3)nn2)C2=C(O1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3927420
Phase Preclinical
Structure Type MOL
InChI Key XDLRRMNAIVVZGU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.02
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O3
MW 385.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.03

Activity Summary

IC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.1 5.06 7940.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7940.0 nM 5.1 Cytotoxicity against human HL60 cells assessed as decrease in cell viability aft... -
NON-PROTEIN TARGET IC50 = 9630.0 nM 5.02 Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00216A NON-PROTEIN TARGET 7

Data from ChEMBL 36 via Core Engine