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Compound Detail

CHEMBL5517720

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CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)COc4cccnc4)cc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5517720
Phase Preclinical
Structure Type MOL
InChI Key KRQSJWTXUQGYKQ-KDYSTLNUSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

552.6
MW (Da)
5.71
ALogP
8
HBA
2
HBD
118.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N6O4
MW 552.64
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.25

Activity Summary

IC50 10 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.48 7.48 33.1 1
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.43 6.4833 37.0 3
U-87 MG
CHEMBL614247
 IC50 6.27 6.0433 540.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 33.15 nM 7.48 Inhibition of NAMPT (unknown origin) 38651495
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 36.95 nM 7.43 Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglu... 38651495
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 113.6 nM 6.95 Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglu... 38651495
U-87 MG IC50 = 540.0 nM 6.27 Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a... 38651495
U-87 MG IC50 = 570.0 nM 6.24 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 38651495
U-87 MG IC50 = 890.0 nM 6.05 Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a... 38651495
U-87 MG IC50 = 1020.0 nM 5.99 Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a... 38651495
U-87 MG IC50 = 1180.0 nM 5.93 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 38651495
U-87 MG IC50 = 1660.0 nM 5.78 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 38651495
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 8520.0 nM 5.07 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