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Compound Detail

CHEMBL3115367

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CC(F)(F)c1ccn(Cc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115367
Phase Preclinical
Structure Type MOL
InChI Key HROUUABWMONILJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.8
MW (Da)
4.60
ALogP
6
HBA
1
HBD
96.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14ClF2N5O2
MW 441.83
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of HIV wild-type reverse transcriptase by electrochemiluminescence as... 24412110

Literature References

PubMed DOI Target Context # Activities
24412110 10.1016/j.bmcl.2013.12.070 Human immunodeficiency virus 2
24412110 10.1016/j.bmcl.2013.12.070 Rattus norvegicus 1
24412110 10.1016/j.bmcl.2013.12.070 Unchecked 1

Data from ChEMBL 36 via Core Engine