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Compound Detail

CHEMBL385531

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COc1cc(C(=O)c2sc(-c3ccncc3)cc2N)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385531
Phase Preclinical
Structure Type MOL
InChI Key DFXZKJYAJLZBKO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.65
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O4S
MW 370.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.54

Activity Summary

IC50 4 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 7.06 7.06 88.0 1
CCRF-CEM
CHEMBL382
 IC50 6.96 6.96 110.0 1
FM3A
CHEMBL614297
 IC50 6.82 6.82 150.0 1
L1210
CHEMBL386
 IC50 5.74 5.74 1808.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 88.0 nM 7.06 Antiproliferative activity against human Molt4/C8 cells 17034150
CCRF-CEM IC50 = 110.0 nM 6.96 Antiproliferative activity against human CEM cells 17034150
FM3A IC50 = 150.0 nM 6.82 Antiproliferative activity against mouse FM3A cells 17034150
L1210 IC50 = 1808.0 nM 5.74 Antiproliferative activity against mouse L1210 cells 17034150

Literature References

PubMed DOI Target Context # Activities
17034150 10.1021/jm060804a L1210 1
17034150 10.1021/jm060804a FM3A 1
17034150 10.1021/jm060804a MOLT-4 1
17034150 10.1021/jm060804a CCRF-CEM 1

Data from ChEMBL 36 via Core Engine