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Compound Detail

CHEMBL5630007

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Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630007
Phase Preclinical
Structure Type MOL
InChI Key SNNBQKIGAIBNCY-WDLMNCOISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
1.31
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO6
MW 321.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.89

Activity Summary

IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.12 5.12 7650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 7650.0 nM 5.12 Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay 37302342

Literature References

PubMed DOI Target Context # Activities
37302342 10.1016/j.ejmech.2023.115533 Cyclin-dependent kinase 7/ cyclin H 2
37302342 10.1016/j.ejmech.2023.115533 CDK9/Cyclin K 2
37302342 10.1016/j.ejmech.2023.115533 HCT-116 2
37302342 10.1016/j.ejmech.2023.115533 MIA PaCa-2 2
37302342 10.1016/j.ejmech.2023.115533 HEK293 2
37302342 10.1016/j.ejmech.2023.115533 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine