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Compound Detail

CHEMBL586902

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COc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL586902
Phase Preclinical
Structure Type MOL
InChI Key BHBVGCPGLSBKEQ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

364.8
MW (Da)
5.80
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN2O2
MW 364.83
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.87

Activity Summary

IC50 6 meas. best 5.66
EC50 2 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-22
CHEMBL614316
 EC50 6.2 5.66 630.0 2
K562
CHEMBL385
 IC50 5.66 5.66 2200.0 1
HepG2
CHEMBL395
 IC50 5.5 5.35 3187.0 2
B16-F10
CHEMBL612656
 IC50 5.3 5.3 4983.0 1
MCF7
CHEMBL387
 IC50 5.29 5.29 5167.0 1
HeLa
CHEMBL399
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-22 EC50 = 630.0 nM 6.2 Neuroprotective activity in mouse HT22 cells assessed as protection against glut... 24602904
K562 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 21576023
HepG2 IC50 = 3187.0 nM 5.5 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34455231
B16-F10 IC50 = 4983.0 nM 5.3 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 34455231
MCF7 IC50 = 5167.0 nM 5.29 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34455231
HepG2 IC50 = 6300.0 nM 5.2 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 21576023
HeLa IC50 = 7200.0 nM 5.14 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34455231
HT-22 EC50 = 7620.0 nM 5.12 Cytotoxicity against mouse HT22 cells after 24 hrs by MTT assay 24602904

Literature References

PubMed DOI Target Context # Activities
21576023 10.1016/j.bmc.2011.04.053 K562 2
24602904 10.1016/j.bmcl.2014.02.006 HT-22 2
21576023 10.1016/j.bmc.2011.04.053 HepG2 1
21576023 10.1016/j.bmc.2011.04.053 MCF7 1
24602904 10.1016/j.bmcl.2014.02.006 NON-PROTEIN TARGET 1
34455231 10.1016/j.bmc.2021.116376 B16-F10 1
34455231 10.1016/j.bmc.2021.116376 HepG2 1
34455231 10.1016/j.bmc.2021.116376 HeLa 1
34455231 10.1016/j.bmc.2021.116376 MCF7 1

Data from ChEMBL 36 via Core Engine