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Compound Detail

CHEMBL4083037

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Cc1cccc2c3c(ccc12)-c1occ(CN2CCN(CCO)CC2)c1C(=O)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083037
Phase Preclinical
Structure Type MOL
InChI Key NJHGJXDAWKKYSM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.90
ALogP
6
HBA
1
HBD
74.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.17

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.57 5.57 2680.0 1
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 2680.0 nM 5.57 Antiproliferative activity against human KB cells after 72 hrs by sulforhodamine... 29294282
Unchecked IC50 = 4410.0 nM 5.36 Antiproliferative activity against human KB/VCR cells after 72 hrs by sulforhoda... 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