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Compound Detail

CHEMBL295071

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Nc1ncnc2c1ncn2C1OC(COP2(=O)OCc3ccccc3O2)C[C@@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295071
Phase Preclinical
Structure Type MOL
InChI Key RGTPCJQKGORYNJ-VWIHEEKGSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
2.77
ALogP
10
HBA
1
HBD
123.6
PSA (Ų)
0.63
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 C17H17FN5O5P
MW 421.33
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.26

Activity Summary

EC50 3 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C3H/3T3
CHEMBL614372
 EC50 5.77 5.77 1700.0 1
CCRF-CEM
CHEMBL382
 EC50 5.73 5.535 1850.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.9 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C3H/3T3 EC50 = 1700.0 nM 5.77 Effect of compound against Moloney murine sarcoma virus (MSV)-induced transforma... 10229630
CCRF-CEM EC50 = 1850.0 nM 5.73 Antiviral activity evaluated as the ability to inhibit the replication of HIV-2 ... 10229630
CCRF-CEM EC50 = 4530.0 nM 5.34 Antiviral activity evaluated as the ability to inhibit the replication of HIV-1 ... 10229630

Literature References

PubMed DOI Target Context # Activities
10229630 10.1021/jm981097r CCRF-CEM 3
10229630 10.1021/jm981097r C3H/3T3 2
10229630 10.1021/jm981097r ADMET 1
10229630 10.1021/jm981097r No relevant target 1
10229630 10.1021/jm981097r Unchecked 1

Data from ChEMBL 36 via Core Engine