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Compound Detail

CHEMBL2386126

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Cc1cc(Cc2ccccc2)n(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386126
Phase Preclinical
Structure Type MOL
InChI Key AVLZAVSZOAQKRC-UHFFFAOYSA-N
3
Targets
13
Activities
3
Assay Types
2
PK Parameters
16
Publications
0
Known Names

Molecular Properties

215.2
MW (Da)
1.98
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.78
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 C13H13NO2
MW 215.25
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.04

Activity Summary

Ki 6 meas. best 6.92
EC50 5 meas. best 6.64
IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.92 6.82 120.0 2
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Ki 6.92 6.195 120.0 6
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 EC50 6.43 5.61 370.0 3
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 EC50 5.62 5.62 2400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Mus musculus
T1/2 0.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 120.0 nM 6.92 Inhibition of human N-terminal Strep-tagged IDH1 R132C mutant expressed in Esche... 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 120.0 nM 6.92 Inhibition of recombinant IDH1 R132C mutant (unknown origin) expressed in Escher... 23795241
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 120.0 nM 6.92 Inhibition of IDH1 R132C mutant (unknown origin) 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 190.0 nM 6.72 Inhibition of human N-terminal Strep-tagged IDH1 R132H mutant expressed in Esche... 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 190.0 nM 6.72 Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... 23795241
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 190.0 nM 6.72 Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Human alphaherpesvirus 2 EC50 = 230.0 nM 6.64 Antiviral activity against HSV-2 infected in African green monkey Vero cells ass... 35635945
Unchecked EC50 = 370.0 nM 6.43 Inhibition of neurosphere formation of human BT142 cells by CCK8 assay 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic EC50 = 2400.0 nM 5.62 Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as production of ... 23795241
Unchecked EC50 = 5900.0 nM 5.23 Inhibition of neurosphere formation of mouse BXD3752 cells by CCK8 assay 25271760
Unchecked EC50 = 6800.0 nM 5.17 Inhibition of neurosphere formation of mouse BXD4687 cells by CCK8 assay 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 10500.0 nM 4.98 Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 12300.0 nM 4.91 Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21... 23795241

Literature References

PubMed DOI Target Context # Activities
35635945 10.1016/j.ejmech.2022.114443 ADMET 6
36952395 10.1021/acs.jmedchem.3c00203 Isocitrate dehydrogenase [NADP] cytoplasmic 6
25271760 10.1021/jm500660f Unchecked 5
23795241 10.1021/ml400036z Isocitrate dehydrogenase [NADP] cytoplasmic 4
25271760 10.1021/jm500660f Isocitrate dehydrogenase [NADP] cytoplasmic 4
35635945 10.1016/j.ejmech.2022.114443 Human alphaherpesvirus 2 4
25271760 10.1021/jm500660f MDCK 3
29089260 10.1016/j.bmc.2017.10.009 Isocitrate dehydrogenase [NADP] cytoplasmic 3
23795241 10.1021/ml400036z Unchecked 2
31910018 10.1021/acs.jmedchem.9b01338 SH-SY5Y 2
35635945 10.1016/j.ejmech.2022.114443 Human alphaherpesvirus 1 2
23795241 10.1021/ml400036z WI-38 1
25271760 10.1021/jm500660f ADMET 1
25271760 10.1021/jm500660f NON-PROTEIN TARGET 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