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Compound Detail

CHEMBL604399

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CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604399
Phase Preclinical
Structure Type MOL
InChI Key BVPIPAYXZVWFPE-MUMSYGBNSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

976.5
MW (Da)
-1.22
ALogP
28
HBA
11
HBD
480.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33N10O22P5S
MW 976.49
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness 0.34

Activity Summary

Ki 8 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenylate kinase 2, mitochondrial
CHEMBL2376
 Ki 7.22 7.16 60.0 4
GTP:AMP phosphotransferase AK3, mitochondrial
CHEMBL4799
 Ki 7.16 7.13 70.0 2
Unchecked
CHEMBL612545
 Ki 5.52 5.49 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenylate kinase 2, mitochondrial Ki = 60.0 nM 7.22 Ability to inhibit the rat muscle adenylate kinase(AK II) isozyme in competition... 6284937
Adenylate kinase 2, mitochondrial Ki = 60.0 nM 7.22 Inhibitory activity against rat adenylate kinase II was determined in the presen... 6292418
GTP:AMP phosphotransferase AK3, mitochondrial Ki = 70.0 nM 7.16 Ability to inhibit the rat muscle adenylate kinase lII in competition with the A... 6284937
Adenylate kinase 2, mitochondrial Ki = 80.0 nM 7.1 Ability to inhibit the rat muscle adenylate kinase(AK II) isozyme in competition... 6284937
GTP:AMP phosphotransferase AK3, mitochondrial Ki = 80.0 nM 7.1 Ability to inhibit the rat muscle adenylate kinase lII in competition with the A... 6284937
Adenylate kinase 2, mitochondrial Ki = 80.0 nM 7.1 Inhibitory activity against rat adenylate kinase II was determined in the presen... 6292418
Unchecked Ki = 3000.0 nM 5.52 Ability to inhibit the rat muscle adenylate kinase isozyme in competition with t... 6284937
Unchecked Ki = 3500.0 nM 5.46 Ability to inhibit the rat muscle adenylate kinase isozyme in competition with t... 6284937

Literature References

PubMed DOI Target Context # Activities
6292418 10.1021/jm00352a016 Unchecked 5
6284937 10.1021/jm00348a006 Unchecked 2
6284937 10.1021/jm00348a006 Adenylate kinase 2, mitochondrial 2
6284937 10.1021/jm00348a006 GTP:AMP phosphotransferase AK3, mitochondrial 2
6292418 10.1021/jm00352a016 Adenylate kinase 2, mitochondrial 2

Data from ChEMBL 36 via Core Engine