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Compound Detail

CHEMBL240386

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Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240386
Phase Preclinical
Structure Type MOL
InChI Key AUVZNKJXGYXDKP-UHFFFAOYSA-N
3
Targets
27
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
2.57
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.95
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17F2N3O
MW 293.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

EC50 20 meas. best 9.52
Ki 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.52 7.3365 0.3 20
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.0 6.3833 100.0 6
Unchecked
CHEMBL612545
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells ass... 21438533
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira... 17910429
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 24805780
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against zidovudine-resistant HIV1 harboring RT 67N, 70R, 215F... 24805780
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT... 17910429
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against MDR-resistant HIV1 harboring 41L, 74V, 106A, 215Y mut... 24805780
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against saquinavir-resistant HIV1 infected in human MT4 cells... 24805780
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against HIV 1 harboring reverse transcriptase Y181C mutant in... 21438533
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 with reverse transcriptase Y188L mutation in MT4... 17910429
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV 1 harboring reverse transcriptase Y188L mutant in... 21438533
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV 1 harboring reverse transcriptase K103N mutant in... 21438533
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Inhibition of HIV1 reverse transcriptase V106A mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Inhibition of wild type HIV1 3B reverse transcriptase 17910429
Human immunodeficiency virus 1 EC50 = 204.6 nM 6.69 Antiviral activity against multidrug-resistant HIV 1 IRLL98 harboring reverse tr... 21438533
Human immunodeficiency virus type 1 reverse transcriptase Ki = 500.0 nM 6.3 Inhibition of HIV1 reverse transcriptase K103N mutant 17910429
Human immunodeficiency virus type 1 reverse transcriptase Ki = 500.0 nM 6.3 Inhibition of HIV1 reverse transcriptase Y188L mutant 17910429
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Antiviral activity against 6-[(3,5-Dimethylphenyl)fluoromethyl]-5-ethyl-1-{[[4-(... 24805780
Human immunodeficiency virus 1 EC50 = 800.0 nM 6.1 Antiviral activity against N119-sensitive HIV1 harboring Y181C mutant infected i... 24805780

Literature References

PubMed DOI Target Context # Activities
24805780 10.1021/jm500139a Human immunodeficiency virus 1 23
16250634 10.1021/jm0507330 A-375 16
17910429 10.1021/jm070811e Unchecked 12
21438533 10.1021/jm101626c Human immunodeficiency virus 1 9
17910429 10.1021/jm070811e Human immunodeficiency virus type 1 reverse transcriptase 6
17910429 10.1021/jm070811e Human immunodeficiency virus 1 5
21438533 10.1021/jm101626c Human immunodeficiency virus type 1 reverse transcriptase 5
21438533 10.1021/jm101626c Unchecked 5
24805780 10.1021/jm500139a MT4 2
17910429 10.1021/jm070811e MT4 1
21438533 10.1021/jm101626c MT4 1

Data from ChEMBL 36 via Core Engine