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Compound Detail

CHEMBL5779612

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Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NCC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5779612
Phase Preclinical
Structure Type MOL
InChI Key QNCZQZRBMLUBNV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
5.22
ALogP
8
HBA
1
HBD
91.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F3N5O3S
MW 545.59
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.82

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 34.0 nM 7.47 Biomol Green Assay: Biomol Green (Enzo) is a bioluminescent, homogeneous assay t... -

Data from ChEMBL 36 via Core Engine