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Compound Detail

CHEMBL268871

L-697661
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CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268871
Name L-697661
Phase Preclinical
Structure Type MOL
InChI Key WHFRDXVXYMGAJD-UHFFFAOYSA-N
6
Targets
52
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.2
MW (Da)
4.72
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.71
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 C16H15Cl2N3O2
MW 352.22
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.84

Activity Summary

IC50 49 meas. best 9.0
EC50 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 9.0 6.7324 1.0 34
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.15 8.15 7.0 1
C8166
CHEMBL614533
 EC50 8.15 8.15 7.0 2
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 7.44 6.1 36.0 3
MT2
CHEMBL614184
 IC50 7.1 7.1 80.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.96 5.96 110.0 4
Unchecked
CHEMBL612545
 IC50 6.89 6.6457 130.0 7

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2833 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.0 nM 9.0 Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT) 7689109
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 7.0 nM 8.15 Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in ... 7504733
C8166 EC50 = 7.0 nM 8.15 Inhibition of p24 antigen formation in infected C8166-cells 7504733
C8166 EC50 = 7.0 nM 8.15 Inhibition of syncytia formation in infected C8166-cells 7504733
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 19.0 nM 7.72 Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay. 11212098
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 19.0 nM 7.72 In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-d... 7678654
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 19.0 nM 7.72 Inhibitory activity against HIV-1 reverse transcriptase (RT) 1716683
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 19.0 nM 7.72 In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer 1279173
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 19.0 nM 7.72 Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/prim... 7520079
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template) 7683054
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 35.0 nM 7.46 Inhibition of HIV1 RT mediated DNA-dependent plus-strand DNA polymerization afte... 17172472
Human immunodeficiency virus type 1 protease IC50 = 36.0 nM 7.44 Inhibition of HIV-1 RT using rC-dG as template 7683725
MT2 IC50 = 80.0 nM 7.1 Inhibitory concentration which prevents the spread of HIV-1 IIIB infection in MT... 7689109
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as templa... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as sub... 8523406
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Tested for the inhibition of wild type HIV-1 (IIIB) RT 8863804
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 110.0 nM 6.96 In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 I... 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 110.0 nM 6.96 In vitro ability to inhibit mutant P236L reverse transcriptase 10715167
Human immunodeficiency virus 1 IC50 = 110.0 nM 6.96 In vitro antiviral activity against NNRTI-resistant IIIB (WT) HIV-1 variant 9554867
Unchecked IC50 = 130.0 nM 6.89 Inhibition of HIV1 RT D443N mutant mediated DNA-dependent DNA polymerization usi... 17172472

Literature References

PubMed DOI Target Context # Activities
17172472 10.1074/jbc.m608274200 Human immunodeficiency virus type 1 reverse transcriptase 22
17172472 10.1074/jbc.m608274200 Unchecked 8
9554867 10.1021/jm9801049 Human immunodeficiency virus 1 5
8523406 10.1021/jm00025a010 Human immunodeficiency virus type 1 reverse transcriptase 3
10514284 10.1021/jm990051a Human immunodeficiency virus 1 3
8863804 10.1021/jm950639r MT4 3
7683725 10.1021/jm00061a022 Human immunodeficiency virus type 1 protease 3
8809165 10.1021/jm960158n Human immunodeficiency virus 1 3
8809165 10.1021/jm960158n Human immunodeficiency virus type 1 reverse transcriptase 3
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus 1 3
8863804 10.1021/jm950639r Human immunodeficiency virus type 1 reverse transcriptase 3
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus type 1 reverse transcriptase 3
7538590 10.1021/jm00010a010 MT4 3
11212098 10.1016/s0960-894x(00)00662-4 Human immunodeficiency virus type 1 protease 3
10715167 10.1021/jm990383f NON-PROTEIN TARGET 2
7683054 10.1021/jm00060a002 Human immunodeficiency virus type 1 reverse transcriptase 2
10715167 10.1021/jm990383f Human immunodeficiency virus type 1 reverse transcriptase 2
7684450 10.1021/jm00062a027 Human immunodeficiency virus type 1 reverse transcriptase 2
7504733 10.1021/jm00076a005 Human immunodeficiency virus type 1 reverse transcriptase 2
11212098 10.1016/s0960-894x(00)00662-4 Human immunodeficiency virus type 1 reverse transcriptase 2

Data from ChEMBL 36 via Core Engine