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Compound Detail

CHEMBL48444

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CCCn1cc(C(N)=O)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48444
Phase Preclinical
Structure Type MOL
InChI Key WAOCPDXHVZWRIJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

219.2
MW (Da)
0.52
ALogP
5
HBA
2
HBD
99.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13N5O
MW 219.25
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.14 4.14 73000.0 1
KB
CHEMBL398
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 73000.0 nM 4.14 Inhibitory concentration required to decrease the growth rate of L1210 cells to ... 8632411
KB IC50 = 100000.0 nM 4.0 Cytotoxic activity tested against exponentially growing KB cells, determined by ... 8632411

Literature References

PubMed DOI Target Context # Activities
8632411 10.1021/jm950444j Human betaherpesvirus 5 2
8632411 10.1021/jm950444j L1210 2
8632411 10.1021/jm950444j Human alphaherpesvirus 1 1
8632411 10.1021/jm950444j HFF 1
8632411 10.1021/jm950444j KB 1
- 10.1016/S0960-894X(00)80470-9 HFF 1
- 10.1016/S0960-894X(00)80470-9 ADMET 1

Data from ChEMBL 36 via Core Engine