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Compound Detail

CHEMBL1712863

PIRITREXIM ISETHIONATE
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COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1.O=S(=O)(O)CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1712863
Name PIRITREXIM ISETHIONATE
Phase Preclinical
Structure Type MOL
InChI Key IOEMETRLOWNXGW-UHFFFAOYSA-N
Parent Compound CHEMBL7492
Active Moiety CHEMBL7492

Known Names

BW 301U ISETHIONATE BW-301U ISETHIONATE NSC-351521 Piritrexim isethionate Piritrexim isetionate
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
5
Known Names

Molecular Properties

325.4
MW (Da)
2.11
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 1986

Extended Properties

Molecular Formula C19H25N5O6S
MW 451.51
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.23

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zinc finger protein GLI1 IC50 = 2800.0 nM 5.55 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -

Data from ChEMBL 36 via Core Engine