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Compound Detail

CHEMBL195268

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COc1cc2cc(C(=O)NC3=C(CCCl)CCC(O)=C3)[nH]c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195268
Phase Preclinical
Structure Type MOL
InChI Key OPLRFEMDSXSVEM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
4.04
ALogP
5
HBA
3
HBD
92.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN2O5
MW 406.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.14

Activity Summary

IC50 3 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.84 5.84 1430.0 1
L1210
CHEMBL386
 IC50 5.82 5.82 1500.0 1
P815
CHEMBL614226
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1430.0 nM 5.84 The concentration required for inhibiting the growth of the human K562 chronic m... 15916443
L1210 IC50 = 1500.0 nM 5.82 The concentration required for inhibiting the growth of the murine L1210 leukemi... 15916443
P815 IC50 = 5600.0 nM 5.25 The concentration required for inhibiting the growth of the murine P815 mastocyt... 15916443

Literature References

PubMed DOI Target Context # Activities
15916443 10.1021/jm050179u K562 1
15916443 10.1021/jm050179u L1210 1
15916443 10.1021/jm050179u P815 1

Data from ChEMBL 36 via Core Engine