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Compound Detail

CHEMBL40562

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COc1ccc(C(C)=O)c(F)c1CCNC(=O)Nc1ccc(Cl)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40562
Phase Preclinical
Structure Type MOL
InChI Key IBZIVPBFTSKDAZ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

365.8
MW (Da)
3.45
ALogP
4
HBA
2
HBD
80.3
PSA (Ų)
0.77
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 C17H17ClFN3O3
MW 365.79
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.49

Activity Summary

IC50 6 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.0 5.8117 100.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as templa... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 109.0 nM 6.96 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1100.0 nM 5.96 Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutati... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10100.0 nM 5.0 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10000.0 nM 5.0 Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutati... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 11200.0 nM 4.95 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 10514285

Literature References

PubMed DOI Target Context # Activities
10514285 10.1021/jm990095j Human immunodeficiency virus type 1 reverse transcriptase 9
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus type 1 reverse transcriptase 3
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus 1 3
9873380 10.1016/s0960-894x(98)00249-2 MT4 1

Data from ChEMBL 36 via Core Engine