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Compound Detail

CHEMBL95745

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N=C1N=C(N)N=C(N)C2N=CN(COCCO)C12.O=S(=O)(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95745
Phase Preclinical
Structure Type MOL
InChI Key NVJTYLWNIOZPSL-UHFFFAOYSA-N
Parent Compound CHEMBL1179712
Active Moiety CHEMBL1179712
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
-2.30
ALogP
8
HBA
4
HBD
145.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H16F3N7O5S
MW 403.34
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.46

Activity Summary

Ki 2 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Guanine deaminase
CHEMBL3129
 Ki 4.53 4.53 29700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Guanine deaminase Ki = 29700.0 nM 4.53 Binding affinity against Guanine deaminase (guanase) from rabbit liver was deter... 11677121

Literature References

PubMed DOI Target Context # Activities
11677121 10.1016/s0960-894x(01)00591-1 Adenosine deaminase 1
11677121 10.1016/s0960-894x(01)00591-1 Guanine deaminase 1

Data from ChEMBL 36 via Core Engine