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Compound Detail

CHEMBL4544865

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Cc1ccc(C)n1-c1ccccc1-c1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544865
Phase Preclinical
Structure Type MOL
InChI Key RUSKPHBQNVMUMG-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
2.27
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N5
MW 239.28
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.64

Activity Summary

EC50 2 meas. best 4.62
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2171
CHEMBL2366213
 EC50 4.62 4.62 24200.0 1
MM1.S
CHEMBL4296471
 EC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2171 EC50 = 24200.0 nM 4.62 Cytotoxic activity against human NCI-H2171 cells assessed as reduction in cell v... -
MM1.S EC50 = 66000.0 nM 4.18 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine