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Compound Detail

CHEMBL74239

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N#Cc1ccc(Nc2nc(N)cc(Cc3c(Cl)cccc3Cl)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74239
Phase Preclinical
Structure Type MOL
InChI Key OJJVULINVLFCDX-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
4.57
ALogP
5
HBA
2
HBD
87.6
PSA (Ų)
0.70
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 C18H13Cl2N5
MW 370.24
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 9.0
EC50 5 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 7.47 1.0 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 7.47 1.0 5
MT4
CHEMBL388
 EC50 9.0 7.468 1.0 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 7300.0 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 1.0 nM 9.0 Effective concentration of the compound to inhibit HIV-1 mutant LAI replication ... 15771411
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.0 nM 9.0 Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assesse... 30223123
MT4 EC50 = 12.0 nM 7.92 Effective concentration of the compound to inhibit HIV-1 mutant K103N replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 12.0 nM 7.92 Inhibitory activity against 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 12.0 nM 7.92 Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cell... 30223123
MT4 EC50 = 71.0 nM 7.15 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 71.0 nM 7.15 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 71.0 nM 7.15 Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 175.0 nM 6.76 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 175.0 nM 6.76 Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cell... 30223123
MT4 EC50 = 180.0 nM 6.75 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
MT4 EC50 = 300.0 nM 6.52 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 299.0 nM 6.52 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 299.0 nM 6.52 Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cell... 30223123

Literature References

PubMed DOI Target Context # Activities
11527705 10.1016/s0960-894x(01)00412-7 Human immunodeficiency virus 1 5
15771411 10.1021/jm040127p MT4 5
30223123 10.1016/j.ejmech.2018.09.013 Human immunodeficiency virus type 1 reverse transcriptase 5
15771441 10.1021/jm049439i ADMET 1

Data from ChEMBL 36 via Core Engine