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Compound Detail

CHEMBL201953

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COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201953
Phase Preclinical
Structure Type MOL
InChI Key SXHXFOOINNUEPW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
5.74
ALogP
10
HBA
2
HBD
92.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32FN5O3S2
MW 569.73
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 400.0 nM 6.4 Inhibition of phosphorylation of histone H3 in human SW620 cells 16451062

Literature References

PubMed DOI Target Context # Activities
16451062 10.1021/jm050786h Aurora kinase A 1
16451062 10.1021/jm050786h Unchecked 1
16451062 10.1021/jm050786h SW-620 1

Data from ChEMBL 36 via Core Engine