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Compound Detail

CHEMBL3339156

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CC(C)=CCC[C@@H](C)[C@@H]1C=C[C@]2(C(=O)O)[C@@H](CC(C)=C[C@H]2/C=C(\C)c2ccc(C(=O)O)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3339156
Phase Preclinical
Structure Type MOL
InChI Key YEQLBOWLDTXBBB-VVBJMDLTSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
7.40
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38O4
MW 462.63
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 2.05

Activity Summary

Ki 4 meas. best 5.34
IC50 3 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-xL/BAK
CHEMBL3137283
 Ki 5.34 5.34 4600.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 5.07 8500.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist
CHEMBL3430886
 Ki 5.04 5.04 9100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-xL/BAK Ki = 4600.0 nM 5.34 Inhibition of Bcl-xL/Bak (unknown origin) interaction 25266781
Bcl-xL/BAK Ki = 4600.0 nM 5.34 Binding affinity to Bcl-xL/Bak (unknown origin) assessed as inhibition constant ... 33333396
NON-PROTEIN TARGET IC50 = 8500.0 nM 5.07 Cytotoxicity against BL2 cells (unknown origin) assessed as cell killing after 2... 25266781
NON-PROTEIN TARGET IC50 = 8600.0 nM 5.07 Cytotoxicity against BL2/B95 cells (unknown origin) assessed as cell killing aft... 25266781
NON-PROTEIN TARGET IC50 = 8600.0 nM 5.07 Cytotoxicity against Remb1 cells (unknown origin) assessed as cell killing after... 25266781
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist Ki = 9100.0 nM 5.04 Inhibition of Mcl1/Bid (unknown origin) interaction 25266781
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist Ki = 9100.0 nM 5.04 Binding affinity to Mcl-1/Bid (unknown origin) assessed as inhibition constant b... 33333396

Literature References

PubMed DOI Target Context # Activities
25266781 10.1016/j.bmcl.2014.09.004 NON-PROTEIN TARGET 6
25266781 10.1016/j.bmcl.2014.09.004 Unchecked 6
25266781 10.1016/j.bmcl.2014.09.004 Bcl-xL/BAK 1
25266781 10.1016/j.bmcl.2014.09.004 Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 1
33333396 10.1016/j.ejmech.2020.113038 Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 1
33333396 10.1016/j.ejmech.2020.113038 Bcl-xL/BAK 1

Data from ChEMBL 36 via Core Engine