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Compound Detail

CHEMBL4448475

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CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448475
Phase Preclinical
Structure Type MOL
InChI Key JNGMCUDKLGCROW-UHFFFAOYSA-N
1
Targets
10
Activities
2
Assay Types
8
PK Parameters
4
Publications
0
Known Names

Molecular Properties

593.6
MW (Da)
6.97
ALogP
6
HBA
1
HBD
67.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30Cl2N4O2S
MW 593.58
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.10

Activity Summary

IC50 6 meas. best 7.14
EC50 4 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 EC50 9.37 7.8975 0.4 4
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.14 6.84 72.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 779.0 ng.hr.mL-1 Mus musculus
AUClast 797.0 hr.ng/g Mus musculus
Cmax 594.67 ng/g Mus musculus
Cmax 3391.29 nM Mus musculus
T1/2 0.5 hr Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus
Tmax 6.0 hr Mus musculus
Tmax 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic EC50 = 0.43 nM 9.37 Inhibition of IDH1 R132H mutant (unknown origin) expressed in human U87 cells as... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic EC50 = 13.04 nM 7.88 Inhibition of IDH1 R132H mutant (unknown origin) expressed in human U87 cells as... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic EC50 = 18.02 nM 7.74 Inhibition of C-terminal NanoLuc 86b-tagged IDH1 R132H (unknown origin) expresse... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 72.0 nM 7.14 Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 81.0 nM 7.09 Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 100.0 nM 7.0 Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 114.0 nM 6.94 Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic EC50 = 250.22 nM 6.6 Inhibition of C-terminal NanoLuc 86b-tagged IDH1 R132H (unknown origin) expresse... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 250.0 nM 6.6 Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 540.0 nM 6.27 Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH ... 33822623

Literature References

PubMed DOI Target Context # Activities
33822623 10.1021/acs.jmedchem.1c00019 ADMET 15
33822623 10.1021/acs.jmedchem.1c00019 Isocitrate dehydrogenase [NADP] cytoplasmic 14
29847930 10.1021/acs.jmedchem.8b00159 Isocitrate dehydrogenase [NADP] cytoplasmic 2
33822623 10.1021/acs.jmedchem.1c00019 No relevant target 2

Data from ChEMBL 36 via Core Engine