Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5523524

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4ccc5nccn5c4)cc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5523524
Phase Preclinical
Structure Type MOL
InChI Key HENWOYNKEJWJFG-KDYSTLNUSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

561.6
MW (Da)
6.20
ALogP
8
HBA
2
HBD
113.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31N7O3
MW 561.65
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.36

Activity Summary

IC50 10 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.14 6.42 73.2 3
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 6.71 6.71 193.4 1
U-87 MG
CHEMBL614247
 IC50 5.92 5.6383 1210.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 73.16 nM 7.14 Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglu... 38651495
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 83.86 nM 7.08 Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglu... 38651495
Nicotinamide phosphoribosyltransferase IC50 = 193.4 nM 6.71 Inhibition of NAMPT (unknown origin) 38651495
U-87 MG IC50 = 1210.0 nM 5.92 Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a... 38651495
U-87 MG IC50 = 1460.0 nM 5.84 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 38651495
U-87 MG IC50 = 2660.0 nM 5.58 Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a... 38651495
U-87 MG IC50 = 3110.0 nM 5.51 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 38651495
U-87 MG IC50 = 3260.0 nM 5.49 Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a... 38651495
U-87 MG IC50 = 3260.0 nM 5.49 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 38651495
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 9160.0 nM 5.04 Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate in... 38651495

Literature References

PubMed DOI Target Context # Activities
38651495 10.1021/acs.jmedchem.3c02482 U-87 MG 6
38651495 10.1021/acs.jmedchem.3c02482 Isocitrate dehydrogenase [NADP] cytoplasmic 3
38651495 10.1021/acs.jmedchem.3c02482 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine