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Compound Detail

CHEMBL3335606

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Nc1nc2[nH]c(CCCc3ccc(C(=O)NCCCC(=O)O)s3)cc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335606
Phase Preclinical
Structure Type MOL
InChI Key LBARNPDPBYSBEF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
1.66
ALogP
6
HBA
5
HBD
154.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O4S
MW 403.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Folate receptor alpha
CHEMBL2121
 IC50 7.56 7.56 27.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Folate receptor alpha IC50 = 27.4 nM 7.56 Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells a... 25234128

Literature References

PubMed DOI Target Context # Activities
25234128 10.1021/jm501113m Folate receptor beta 3
25234128 10.1021/jm501113m Folate receptor alpha 3
25234128 10.1021/jm501113m KB 2
25234128 10.1021/jm501113m R2 2
25234128 10.1021/jm501113m Proton-coupled folate transporter 1
25234128 10.1021/jm501113m Reduced folate transporter 1

Data from ChEMBL 36 via Core Engine