Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL287317

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287317
Phase Preclinical
Structure Type MOL
InChI Key KMIKBHPGALQZDC-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.8
MW (Da)
3.26
ALogP
4
HBA
2
HBD
72.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClFN3O3
MW 353.78
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.53

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.52 7.2986 3.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.0 nM 8.52 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.0 nM 8.52 Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as templa... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 140.0 nM 6.85 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 140.0 nM 6.85 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 140.0 nM 6.85 Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutati... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 140.0 nM 6.85 Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutati... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 224.0 nM 6.65 HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (pol... 10514285

Literature References

PubMed DOI Target Context # Activities
10514285 10.1021/jm990095j Human immunodeficiency virus type 1 reverse transcriptase 8
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus 1 4
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus type 1 reverse transcriptase 3

Data from ChEMBL 36 via Core Engine