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Compound Detail

CHEMBL5404618

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Cc1[nH]c2nc(N)[nH]c(=O)c2c1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404618
Phase Preclinical
Structure Type MOL
InChI Key ZZFIPUUOTKHVJD-AWEZNQCLSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
1.11
ALogP
6
HBA
6
HBD
191.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22FN5O6
MW 459.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.41

Activity Summary

IC50 4 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.31 7.155 49.0 2
IGROV-1
CHEMBL613984
 IC50 6.87 6.87 133.7 1
KB
CHEMBL398
 IC50 6.46 6.46 347.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 49.03 nM 7.31 Antiproliferative activity against chinese hamster D4 cells expressing human FR-... 38116433
Unchecked IC50 = 100.36 nM 7.0 Antiproliferative activity against chinese hamster RT-16 cells expressing human ... 38116433
IGROV-1 IC50 = 133.66 nM 6.87 Antiproliferative activity against human IGROV-1 cells assessed as inhibition of... 38116433
KB IC50 = 347.37 nM 6.46 Antiproliferative activity against human KB cells assessed as cell growth inhibi... 38116433

Literature References

PubMed DOI Target Context # Activities
38116433 10.1021/acsmedchemlett.3c00326 Unchecked 8
38116433 10.1021/acsmedchemlett.3c00326 KB 3
38116433 10.1021/acsmedchemlett.3c00326 IGROV-1 1

Data from ChEMBL 36 via Core Engine