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Compound Detail

CHEMBL4565370

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COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565370
Phase Preclinical
Structure Type MOL
InChI Key DUCNNEYLFOQFSW-PMERELPUSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

558.6
MW (Da)
3.68
ALogP
6
HBA
3
HBD
135.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C30H31FN6O4
MW 558.61
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.23

Activity Summary

IC50 4 meas. best 8.06
Kd 4 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.06 7.385 8.8 4
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Kd 5.57 5.055 2700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 8.8 nM 8.06 Inhibition of IDH1 R132C mutant (unknown origin) 38896992
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.2 nM 7.82 Inhibition of IDH1 R132H mutant (unknown origin) 38896992
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 20.0 nM 7.7 Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 1100.0 nM 5.96 Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichi... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic Kd = 2700.0 nM 5.57 Binding affinity to recombinant wildtype IDH1 (unknown origin) expressed in Esch... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic Kd = 4100.0 nM 5.39 Binding affinity to recombinant IDH1 R132H mutant (unknown origin) expressed in ... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic Kd = 23000.0 nM 4.64 Binding affinity to human recombinant IDH1 R132H mutant expressed in Escherichia... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic Kd = 24000.0 nM 4.62 Binding affinity to human recombinant IDH1 expressed in Escherichia coli BL21(DE... 36952395

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
36952395 10.1021/acs.jmedchem.3c00203 Isocitrate dehydrogenase [NADP] cytoplasmic 22
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5058564 U2OS 10
- 10.6019/CHEMBL5058564 Fibroblast 10
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL5058564 HEK-293T 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
38896992 10.1016/j.ejmech.2024.116610 Isocitrate dehydrogenase [NADP] cytoplasmic 2
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine