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Compound Detail

CHEMBL1733464

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Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1733464
Phase Preclinical
Structure Type MOL
InChI Key LONGTBNXEQBDAC-UHFFFAOYSA-N
Parent Compound CHEMBL1740841
Active Moiety CHEMBL1740841
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
3.09
ALogP
6
HBA
0
HBD
54.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26ClN3O3S
MW 411.96
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.12

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3106.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3106.67 nM 5.51 PubChem BioAssay. Dry powder dose response confirmation of uHTS inhibitor hits ... -

Data from ChEMBL 36 via Core Engine