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Compound Detail

CHEMBL1253484

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CCC(C)c1cc(-c2cc3c(CC(C)C)cc(-c4cc5c(C(C)C)cccc5nc4OC)cc3nc2OC)cc2nc(OC)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1253484
Phase Preclinical
Structure Type MOL
InChI Key CIGZJTJSUNJUNI-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

627.8
MW (Da)
10.53
ALogP
6
HBA
0
HBD
66.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H45N3O3
MW 627.83
Aromatic Rings 6
Heavy Atoms 47
NP-Likeness -0.19

Activity Summary

IC50 8 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-xL/BAK
CHEMBL3137283
 IC50 4.6 4.6 25000.0 1
Bcl-xL/BAX
CHEMBL3883286
 IC50 4.58 4.58 26000.0 1
Bcl-xL/BH3-interacting domain death agonist
CHEMBL3883285
 IC50 4.57 4.57 27000.0 1
Bcl-xL/Bcl-2-binding component 3
CHEMBL3883288
 IC50 4.38 4.38 42000.0 1
Apoptosis regulator BAX/Bcl-2
CHEMBL3885513
 IC50 4.37 4.37 43000.0 1
Apoptosis regulator BAX/Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL3885515
 IC50 4.34 4.34 45500.0 1
Apoptosis regulator BAX/Bcl-2-related protein A1
CHEMBL3885514
 IC50 4.17 4.17 68000.0 1
Bcl-xL/Bcl-2-like protein 11
CHEMBL3883287
 IC50 4.03 4.03 92500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-xL/BAK IC50 = 25000.0 nM 4.6 Inhibition of GST-tagged Bel-xl/FITC-conjugated Bak interaction by fluorescence ... 20800501
Bcl-xL/BAX IC50 = 26000.0 nM 4.58 Inhibition of GST-tagged Bcl-xl/FITC-conjugated Bax interaction by fluorescence ... 20800501
Bcl-xL/BH3-interacting domain death agonist IC50 = 27000.0 nM 4.57 Inhibition of GST-tagged Bcl-xl/FITC-conjugated Bid interaction by fluorescence ... 20800501
Bcl-xL/Bcl-2-binding component 3 IC50 = 42000.0 nM 4.38 Inhibition of GST-tagged Bcl-xl/FITC-conjugated PUMA interaction by fluorescence... 20800501
Apoptosis regulator BAX/Bcl-2 IC50 = 43000.0 nM 4.37 Inhibition of GST-tagged Bcl-2/FITC-conjugated Bax interaction by fluorescence p... 20800501
Apoptosis regulator BAX/Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 45500.0 nM 4.34 Inhibition of GST-tagged Mcl-1/FITC-conjugated Bax interaction by fluorescence p... 20800501
Apoptosis regulator BAX/Bcl-2-related protein A1 IC50 = 68000.0 nM 4.17 Inhibition of GST-tagged Bfl-1/FITC-conjugated Bax interaction by fluorescence p... 20800501
Bcl-xL/Bcl-2-like protein 11 IC50 = 92500.0 nM 4.03 Inhibition of GST-tagged Bcl-xl/FITC-conjugated Bim interaction by fluorescence ... 20800501

Literature References

PubMed DOI Target Context # Activities
20800501 10.1016/j.bmc.2010.07.029 Bcl-xL/BAK 1
20800501 10.1016/j.bmc.2010.07.029 Bcl-xL/BAX 1
20800501 10.1016/j.bmc.2010.07.029 Bcl-xL/BH3-interacting domain death agonist 1
20800501 10.1016/j.bmc.2010.07.029 Bcl-xL/Bcl-2-like protein 11 1
20800501 10.1016/j.bmc.2010.07.029 Bcl-xL/Bcl-2-binding component 3 1
20800501 10.1016/j.bmc.2010.07.029 Apoptosis regulator BAX/Bcl-2 1
20800501 10.1016/j.bmc.2010.07.029 Apoptosis regulator BAX/Bcl-2-related protein A1 1
20800501 10.1016/j.bmc.2010.07.029 Apoptosis regulator BAX/Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine