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Compound Detail

CHEMBL211863

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COc1cc(C(=O)c2c(N)sc(-c3ccccc3)c2-c2ccccc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211863
Phase Preclinical
Structure Type MOL
InChI Key KAIRKEDZKQYWEX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.92
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23NO4S
MW 445.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.11

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.16 5.16 6950.0 1
K562
CHEMBL385
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 6950.0 nM 5.16 Antiproliferative activity against mouse L1210 cell line 16789746
K562 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human K562 cell line 16789746

Literature References

PubMed DOI Target Context # Activities
16789746 10.1021/jm060355e L1210 1
16789746 10.1021/jm060355e K562 1

Data from ChEMBL 36 via Core Engine