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Compound Detail

CHEMBL2311110

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COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311110
Phase Preclinical
Structure Type MOL
InChI Key CNUMCGXPKWOQFJ-FBXIHYFWSA-N
3
Targets
12
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

508.4
MW (Da)
2.17
ALogP
10
HBA
2
HBD
186.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N6O8P
MW 508.43
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.32

Activity Summary

EC50 12 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 8.22 8.185 6.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.3 6.38 50.0 3
CCRF-CEM
CHEMBL382
 EC50 7.26 6.2957 55.0 7

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 6.0 nM 8.22 Anti HIV-1 activity in human lymphocyte MT-4 cell line 8478904
MT4 EC50 = 7.0 nM 8.15 Anti HIV-2 activity in human lymphocyte MT-4 cell line 8478904
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Effective concentration required to inhibit HIV-1 replication in CEM-SS cell lin... 14521418
CCRF-CEM EC50 = 55.0 nM 7.26 Compound was evaluated for the inhibition of HIV replication using HIV-1 infecte... -
CCRF-CEM EC50 = 55.0 nM 7.26 Anti HIV-1 activity in human lymphocyte CEM/0 cell line 8478904
CCRF-CEM EC50 = 70.0 nM 7.16 Compound was evaluated for the inhibition of HIV replication using HIV-2 infecte... -
CCRF-CEM EC50 = 70.0 nM 7.16 Anti HIV-2 activity in human lymphocyte CEM/0 cell line 8478904
Human immunodeficiency virus 1 EC50 = 340.0 nM 6.47 Effective concentration required to inhibit HIV-1 replication in MT-4 cell line 14521418
CCRF-CEM EC50 = 4100.0 nM 5.39 Compound was evaluated for anti-HIV activity against thymidine kinase deficient ... 9871705
Human immunodeficiency virus 1 EC50 = 4300.0 nM 5.37 Effective concentration required to inhibit HIV-1 replication in CEM/TK cell lin... 14521418
CCRF-CEM EC50 = 12000.0 nM 4.92 Compound was evaluated for the inhibition of HIV replication using HIV-2 infecte... -
CCRF-CEM EC50 = 12000.0 nM 4.92 Antiviral activity in HIV-2 infected CEM cells which are deficient in Thymidine ... 8478904

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00195-3 CCRF-CEM 4
8478904 10.1021/jm00060a013 CCRF-CEM 4
14521418 10.1021/jm0308444 Human immunodeficiency virus 1 3
8478904 10.1021/jm00060a013 MT4 3
- 10.1016/S0960-894X(00)80395-9 JM1 2
9871705 10.1016/s0960-894x(98)00158-9 CCRF-CEM 2
9871705 10.1016/s0960-894x(98)00158-9 ADMET 1
14521418 10.1021/jm0308444 CEM-SS 1
14521418 10.1021/jm0308444 MT4 1
14521418 10.1021/jm0308444 CEM-TK(+) 1
8478904 10.1021/jm00060a013 NON-PROTEIN TARGET 1
8478904 10.1021/jm00060a013 Unchecked 1

Data from ChEMBL 36 via Core Engine