Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL225004

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225004
Phase Preclinical
Structure Type MOL
InChI Key TWHRAFICIVSMBQ-UHFFFAOYSA-N
3
Targets
26
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
6.59
ALogP
4
HBA
0
HBD
40.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22ClNO3
MW 443.93
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.62

Activity Summary

Ki 16 meas. best 7.0
IC50 7 meas. best 7.0
EC50 3 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.08 7.0733 8.4 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.0 6.6267 100.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.0 5.9773 100.0 15
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 Ki 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 8.4 nM 8.08 Reduction of HIV1-p24 antigen production in HIV1-3 Ba-L infected macrophages 16279773
Unchecked IC50 = 100.0 nM 7.0 Inhibition of HIV1 RT 16279773
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibition of HIV1 wild type reverse transcriptase 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 19170521
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Antiviral activity against HIV1 3B infected human C8166 cells assessed as inhibi... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of HIV1 reverse transcriptase L100I mutant 21636271
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of HIV1 RT L100I mutant 16279773
Human immunodeficiency virus type 1 reverse transcriptase Ki = 250.0 nM 6.6 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibition of HIV1 reverse transcriptase K103N mutant 21636271
Human immunodeficiency virus type 1 reverse transcriptase Ki = 300.0 nM 6.52 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant ... 19170521
Unchecked Ki = 300.0 nM 6.52 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 300.0 nM 6.52 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 19170521
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibition of HIV1 RT K103N mutant 16279773
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 300.0 nM 6.52 Inhibition of HIV1 reverse transcriptase V179D mutant 21636271
Human immunodeficiency virus 1 EC50 = 480.0 nM 6.32 Inhibition of HIV1-3B replication in C8166 cells 16279773
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2000.0 nM 5.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at enzyme-DNA... 19170521
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2000.0 nM 5.7 Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 L100I mutant ... 19170521

Literature References

PubMed DOI Target Context # Activities
19170521 10.1021/jm801395v Human immunodeficiency virus type 1 reverse transcriptase 19
16279773 10.1021/jm050257d Human immunodeficiency virus type 1 reverse transcriptase 5
19170521 10.1021/jm801395v Unchecked 4
21636271 10.1016/j.bmcl.2011.05.020 Human immunodeficiency virus type 1 reverse transcriptase 4
16279773 10.1021/jm050257d Unchecked 3
16279773 10.1021/jm050257d Human immunodeficiency virus 1 2
16279773 10.1021/jm050257d ADMET 2
16279773 10.1021/jm050257d C8166 1
16279773 10.1021/jm050257d NSO 1
16279773 10.1021/jm050257d Daudi 1
16279773 10.1021/jm050257d NIH3T3 1
19170521 10.1021/jm801395v Human immunodeficiency virus 1 1
19170521 10.1021/jm801395v C8166 1
19170521 10.1021/jm801395v ADMET 1

Data from ChEMBL 36 via Core Engine