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Compound Detail

CHEMBL88677

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Fc1cccc(F)c1CC/N=C(\S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88677
Phase Preclinical
Structure Type MOL
InChI Key TWONRKIIQCCNQJ-UHFFFAOYSA-N

Known Names

PT-104
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
1
Known Names

Molecular Properties

372.2
MW (Da)
4.06
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.48
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 C14H12BrF2N3S
MW 372.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.59

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 9.0 8.364 1.0 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.0 nM 9.0 Inhibition of wild-type HIV-1 Reverse transcriptase. 10698450
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.0 nM 9.0 Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as sub... 8523406
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.0 nM 9.0 Tested for the inhibition of wild type HIV-1 (IIIB) RT 8863804
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 Concentration required to inhibit 50% viral production of human immunodeficiency... 15801834
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 30.0 nM 7.52 Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT 8863804
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT 8863804

Literature References

PubMed DOI Target Context # Activities
8523406 10.1021/jm00025a010 Human immunodeficiency virus type 1 reverse transcriptase 3
8863804 10.1021/jm950639r Human immunodeficiency virus type 1 reverse transcriptase 3
8863804 10.1021/jm950639r MT4 3
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
10698450 10.1016/s0960-894x(99)00675-7 Human immunodeficiency virus type 1 reverse transcriptase 1
10698450 10.1016/s0960-894x(99)00675-7 Human immunodeficiency virus 1 1
15801834 10.1021/jm049606e Human immunodeficiency virus 1 1
17307357 10.1016/j.bmcl.2007.01.103 Human immunodeficiency virus 1 1
- 10.1007/s00044-007-9087-7 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine