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Compound Detail

CHEMBL3343458

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Cc1cc(Cc2cccc3ccccc23)n(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343458
Phase Preclinical
Structure Type MOL
InChI Key IYUYEXPSFNLKSG-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
3.14
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO2
MW 265.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.27

Activity Summary

EC50 1 meas. best 6.66
Ki 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.66 6.66 220.0 1
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Ki 6.02 6.02 950.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 10.0 % Mus musculus
T1/2 0.08333 hr Mus musculus
T1/2 0.08333 hr Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 2 EC50 = 220.0 nM 6.66 Antiviral activity against HSV-2 infected in African green monkey Vero cells ass... 35635945
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 950.0 nM 6.02 Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... 25271760

Literature References

PubMed DOI Target Context # Activities
35635945 10.1016/j.ejmech.2022.114443 ADMET 8
35635945 10.1016/j.ejmech.2022.114443 Human alphaherpesvirus 2 6
35635945 10.1016/j.ejmech.2022.114443 Human alphaherpesvirus 1 2
25271760 10.1021/jm500660f Isocitrate dehydrogenase [NADP] cytoplasmic 1
35635945 10.1016/j.ejmech.2022.114443 Vero 1
35635945 10.1016/j.ejmech.2022.114443 Unchecked 1

Data from ChEMBL 36 via Core Engine