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Compound Detail

CHEMBL427392

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Oc1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427392
Phase Preclinical
Structure Type MOL
InChI Key DADMQAUVBPTTDT-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
4.14
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14O3
MW 278.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.43

Activity Summary

IC50 7 meas. best 5.16
EC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.16 5.16 7000.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.06 5.06 8800.0 2
Bcr/Abl fusion protein
CHEMBL2096618
 IC50 4.7 4.7 20000.0 1
K562
CHEMBL385
 IC50 4.7 4.5067 20000.0 3
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human HL60 cell line 16686543
HL-60 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human HL60 cells after 48 hrs by trypan blue ... 19764793
Human immunodeficiency virus 1 EC50 = 8800.0 nM 5.06 Antiviral activity against HIV1 infected in human U373-MAGI cells expressing CXC... 23010273
Human immunodeficiency virus 1 EC50 = 8800.0 nM 5.06 Antiviral activity against HIV-1 infected in HEK293T cells 32652408
Bcr/Abl fusion protein IC50 = 20000.0 nM 4.7 Antiproliferative activity against human K562 cell line expressing Bcr-Abl 16686543
K562 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human K562 cells after 48 hrs by trypan blue ... 19764793
K562 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human K562 cells assessed as growth inhibitio... 25221651
ATP-dependent translocase ABCB1 IC50 = 23000.0 nM 4.64 Antiproliferative activity against MDR human HL60R cell line 16686543
K562 IC50 = 75000.0 nM 4.12 Induction of apoptosis in human K562 cells assessed as morphological changes aft... 19764793

Literature References

PubMed DOI Target Context # Activities
16686543 10.1021/jm060253o HL-60 7
23010273 10.1016/j.bmcl.2012.08.108 Human immunodeficiency virus 1 4
16686543 10.1021/jm060253o ATP-dependent translocase ABCB1 2
16686543 10.1021/jm060253o Bcr/Abl fusion protein 2
19764793 10.1021/jm900907s K562 2
19764793 10.1021/jm900907s HL-60 2
25221651 10.1021/ml5000959 K562 2
19764793 10.1021/jm900907s ADMET 1
23010273 10.1016/j.bmcl.2012.08.108 Unchecked 1
23010273 10.1016/j.bmcl.2012.08.108 ADMET 1
32652408 10.1016/j.ejmech.2020.112541 HEK-293T 1
32652408 10.1016/j.ejmech.2020.112541 Human immunodeficiency virus 1 1
32652408 10.1016/j.ejmech.2020.112541 ADMET 1

Data from ChEMBL 36 via Core Engine