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Compound Detail

CHEMBL102192

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CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102192
Phase Preclinical
Structure Type MOL
InChI Key CKKSVVDATCYHNV-UHFFFAOYSA-N
2
Targets
15
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
4.66
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.61
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 C22H21ClN4O
MW 392.89
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 15 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C8166
CHEMBL614533
 IC50 7.92 7.92 12.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.3 6.6557 50.0 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C8166 IC50 = 12.0 nM 7.92 Inhibitory activity against HIV-1 IIIB replication in C8166 cells. 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibitory activity against HIV-1 wild-type reverse transcriptase. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibitory activity against HIV-1 wild-type reverse transcriptase. 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N 9685235
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 = 120.0 nM 6.92 Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 Inhibitory activity against HIV-1 Y181C reverse transcriptase. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 Inhibitory activity against HIV-1 Y181C reverse transcriptase. 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 710.0 nM 6.15 Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 710.0 nM 6.15 Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 840.0 nM 6.08 Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 840.0 nM 6.08 Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L 9685235
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 960.0 nM 6.02 Inhibitory activity against HIV-1 Y188L reverse transcriptase. 9685236
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 960.0 nM 6.02 Inhibitory activity against HIV-1 Y188L reverse transcriptase. 9685235

Literature References

PubMed DOI Target Context # Activities
9685236 10.1021/jm9707030 Human immunodeficiency virus type 1 reverse transcriptase 7
9685235 10.1021/jm9707028 Human immunodeficiency virus type 1 reverse transcriptase 7
9685236 10.1021/jm9707030 Homo sapiens 1
9685235 10.1021/jm9707028 C8166 1

Data from ChEMBL 36 via Core Engine