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Compound Detail

CHEMBL4082047

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Cc1cccc2c3c(ccc12)-c1occ(CN(CCCl)CCCl)c1C(=O)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082047
Phase Preclinical
Structure Type MOL
InChI Key OBFGSJBYBVAGPD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
5.07
ALogP
4
HBA
0
HBD
50.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19Cl2NO3
MW 416.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.35

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.03 5.03 9430.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.96 10880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 9430.0 nM 5.03 Antiproliferative activity against human KB cells after 72 hrs by sulforhodamine... 29294282
Unchecked IC50 = 10880.0 nM 4.96 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