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Compound Detail

CHEMBL501999

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Nc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501999
Phase Preclinical
Structure Type MOL
InChI Key QJNGJSXEVIOTKC-FQEVSTJZSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
2.54
ALogP
7
HBA
5
HBD
178.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N5O6
MW 501.50
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.27

Activity Summary

IC50 7 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
IGROV-1
CHEMBL613984
 IC50 8.28 8.22 5.2 2
KB
CHEMBL398
 IC50 8.24 7.87 5.8 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.96 7.2667 11.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
IGROV-1 IC50 = 5.2 nM 8.28 Antiproliferative activity against human RFC and FRalpha expressing human IGROV1... 18680275
KB IC50 = 5.8 nM 8.24 Antiproliferative activity against human RFC and FRalpha expressing human KB cel... 18680275
IGROV-1 IC50 = 6.9 nM 8.16 Antiproliferative activity against human RFC and FRalpha expressing human IGROV1... 18680275
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Antiproliferative activity against human RFC expressing Chinese hamster PC43-10 ... 18680275
KB IC50 = 32.0 nM 7.5 Antiproliferative activity against human RFC and FRalpha expressing human KB cel... 18680275
NON-PROTEIN TARGET IC50 = 52.0 nM 7.28 Antiproliferative activity against human FRbeta expressing Chinese hamster D4 ce... 18680275
NON-PROTEIN TARGET IC50 = 277.0 nM 6.56 Antiproliferative activity against human FRalpha expressing Chinese hamster RT16... 18680275

Literature References

PubMed DOI Target Context # Activities
18680275 10.1021/jm8003366 NON-PROTEIN TARGET 5
18680275 10.1021/jm8003366 KB 2
18680275 10.1021/jm8003366 IGROV-1 2
18680275 10.1021/jm8003366 R2 1

Data from ChEMBL 36 via Core Engine