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Compound Detail

CHEMBL4071514

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Cc1cccc2c3c(ccc12)-c1occ(CN2CCO[C@H](CO)C2)c1C(=O)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071514
Phase Preclinical
Structure Type MOL
InChI Key IDTKMOGAYDUIDF-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.98
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO5
MW 391.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.33

Activity Summary

IC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2410.0 1
KB
CHEMBL398
 IC50 5.3 5.3 4970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2410.0 nM 5.62 Antiproliferative activity against human KB/VCR cells after 72 hrs by sulforhoda... 29294282
KB IC50 = 4970.0 nM 5.3 Antiproliferative activity against human KB cells after 72 hrs by sulforhodamine... 29294282

Literature References

PubMed DOI Target Context # Activities
29294282 10.1021/acs.jmedchem.7b01259 KB 1
29294282 10.1021/acs.jmedchem.7b01259 Unchecked 1

Data from ChEMBL 36 via Core Engine