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Compound Detail

CHEMBL330537

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S=C(NCCC1=CCCCC1)Nc1ccc(Cl)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330537
Phase Preclinical
Structure Type MOL
InChI Key DVTYONOGIMBZRG-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

295.8
MW (Da)
3.91
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.65
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 C14H18ClN3S
MW 295.84
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.99

Activity Summary

IC50 7 meas. best 9.0
Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 9.0 7.546 1.0 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.3 5.865 500.0 2
Human immunodeficiency virus 1
CHEMBL378
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1.0 nM 9.0 Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain RT-M... 10509923
ADMET IC50 = 3.0 nM 8.52 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
ADMET IC50 = 3.0 nM 8.52 Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain HTLV... 10509923
ADMET IC50 = 68.0 nM 7.17 Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain A17 ... 10509923
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 500.0 nM 6.3 Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT) 10509923
Human immunodeficiency virus 1 Ki = 500.0 nM 6.3 Ability to inhibit the replication of the NNI-sensitive/AZT-sensitive HIV-1 stra... 10509923
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3700.0 nM 5.43 Inhibition of purified recombinant HIV-1 reverse transcriptase 10386942
ADMET IC50 = 30000.0 nM 4.52 Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain A17 ... 10509923

Literature References

PubMed DOI Target Context # Activities
10386942 10.1016/s0960-894x(99)00235-8 ADMET 4
10509923 10.1016/s0960-894x(99)00460-6 ADMET 4
10386942 10.1016/s0960-894x(99)00235-8 Human immunodeficiency virus type 1 reverse transcriptase 1
10509923 10.1016/s0960-894x(99)00460-6 Human immunodeficiency virus type 1 reverse transcriptase 1
10509923 10.1016/s0960-894x(99)00460-6 NON-PROTEIN TARGET 1
10509923 10.1016/s0960-894x(99)00460-6 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine