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Compound Detail

CHEMBL99624

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CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99624
Phase Preclinical
Structure Type MOL
InChI Key SSBKOEBEWJHUQR-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

395.9
MW (Da)
3.85
ALogP
6
HBA
0
HBD
71.5
PSA (Ų)
0.62
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 C20H18ClN5O2
MW 395.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.99

Activity Summary

IC50 7 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C8166
CHEMBL614533
 IC50 8.22 8.22 6.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.16 6.8717 70.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C8166 IC50 = 6.0 nM 8.22 Inhibitory activity against HIV-1 IIIB replication in C8166 cells. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 70.0 nM 7.16 Inhibitory activity against HIV-1 wild-type reverse transcriptase. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 70.0 nM 7.16 Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 120.0 nM 6.92 Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 180.0 nM 6.75 Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 220.0 nM 6.66 Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 260.0 nM 6.58 Inhibitory activity against HIV-1 Y181C reverse transcriptase. 9685236

Literature References

PubMed DOI Target Context # Activities
9685236 10.1021/jm9707030 Human immunodeficiency virus type 1 reverse transcriptase 7
9685236 10.1021/jm9707030 C8166 2
9685236 10.1021/jm9707030 Homo sapiens 1
9685236 10.1021/jm9707030 ADMET 1

Data from ChEMBL 36 via Core Engine