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Compound Detail

CHEMBL227547

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Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227547
Phase Preclinical
Structure Type MOL
InChI Key PKCYYPHSCUSQDK-AYKLPDECSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
18
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.94
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.85
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 C21H21NO
MW 303.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.19

Activity Summary

IC50 3 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.77 5.77 1690.0 1
ADMET
CHEMBL612558
 IC50 5.77 5.77 1690.0 1
L1210
CHEMBL386
 IC50 5.07 5.07 8470.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2867 hr Homo sapiens
T1/2 0.2433 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1690.0 nM 5.77 Cytotoxicity against human Molt4/C8 cells 16996657
CCRF-CEM IC50 = 1690.0 nM 5.77 Cytotoxicity against human CEM cells 16996657
L1210 IC50 = 8470.0 nM 5.07 Cytotoxicity against human mouse L1210 cells 16996657

Literature References

PubMed DOI Target Context # Activities
18513966 10.1016/j.bmcl.2008.05.034 ATP-dependent translocase ABCB1 5
18282710 10.1016/j.bmc.2008.02.009 Mus musculus 4
24139941 10.1016/j.bmc.2013.09.065 Plasmodium falciparum 3
17499885 10.1016/j.ejmech.2007.03.010 ADMET 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24139941 10.1016/j.bmc.2013.09.065 Plasma 2
17499885 10.1016/j.ejmech.2007.03.010 HSC-4 1
30528168 10.1016/j.bmcl.2018.11.055 Unchecked 1
24139941 10.1016/j.bmc.2013.09.065 Plasmodium berghei 1
24139941 10.1016/j.bmc.2013.09.065 HepG2 1
17499885 10.1016/j.ejmech.2007.03.010 HL-60 1
16996657 10.1016/j.ejmech.2006.08.002 ADMET 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-2 1
18282710 10.1016/j.bmc.2008.02.009 No relevant target 1
18282710 10.1016/j.bmc.2008.02.009 Mycobacterium tuberculosis 1
18513966 10.1016/j.bmcl.2008.05.034 No relevant target 1
16996657 10.1016/j.ejmech.2006.08.002 L1210 1
16996657 10.1016/j.ejmech.2006.08.002 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine