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Compound Detail

CHEMBL1528900

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CC(C)Oc1ccc(Cc2cnc(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1528900
Phase Preclinical
Structure Type MOL
InChI Key QELIXOYLEJDYGT-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
2.02
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H18N4O
MW 258.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.56

Activity Summary

IC50 9 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.51 4.335 31152.0 8
Exodeoxyribonuclease V
CHEMBL2095232
 IC50 4.25 4.25 56272.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31152.0 nM 4.51 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked IC50 = 33310.0 nM 4.48 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 34010.0 nM 4.47 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 36544.0 nM 4.44 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 50336.0 nM 4.3 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 54200.0 nM 4.27 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Exodeoxyribonuclease V IC50 = 56272.0 nM 4.25 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 67510.0 nM 4.17 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 92030.0 nM 4.04 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine