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Compound Detail

CHEMBL3918448

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COC(=O)CCCN/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/NCCCC(=O)OC)C(=O)C(O)=C4C(C)C)c(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3918448
Phase Preclinical
Structure Type MOL
InChI Key IHQIQZBZMBBHBD-MFYXSQMNSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

716.8
MW (Da)
6.16
ALogP
12
HBA
6
HBD
191.7
PSA (Ų)
0.08
QED
4
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H48N2O10
MW 716.83
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness 0.37

Activity Summary

IC50 10 meas. best 6.43
Ki 6 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 6.88 6.71 131.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.75 6.7067 178.0 3
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.43 6.2833 375.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.03 5.9833 937.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.62 5.405 2390.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptosis regulator Bcl-2 Ki = 131.0 nM 6.88 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
Apoptosis regulator Bcl-2 Ki = 167.0 nM 6.78 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 180.0 nM 6.75 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 178.0 nM 6.75 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 240.0 nM 6.62 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
Apoptosis regulator Bcl-2 Ki = 341.0 nM 6.47 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
Apoptosis regulator Bcl-2 IC50 = 375.0 nM 6.43 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
Apoptosis regulator Bcl-2 IC50 = 452.0 nM 6.34 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
Apoptosis regulator Bcl-2 IC50 = 825.0 nM 6.08 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 937.0 nM 6.03 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 947.0 nM 6.02 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1249.0 nM 5.9 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
NON-PROTEIN TARGET IC50 = 2390.0 nM 5.62 Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... 27994761
NON-PROTEIN TARGET IC50 = 2750.0 nM 5.56 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 27994761
NON-PROTEIN TARGET IC50 = 4390.0 nM 5.36 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 27994761
NON-PROTEIN TARGET IC50 = 8390.0 nM 5.08 Cytotoxicity against mouse CT26 cells assessed as reduction in cell viability af... 27994761

Literature References

PubMed DOI Target Context # Activities
27994761 10.1021/acsmedchemlett.6b00302 NON-PROTEIN TARGET 17
27994761 10.1021/acsmedchemlett.6b00302 Apoptosis regulator Bcl-2 6
27994761 10.1021/acsmedchemlett.6b00302 Induced myeloid leukemia cell differentiation protein Mcl-1 6
27994761 10.1021/acsmedchemlett.6b00302 MCF7 2
27994761 10.1021/acsmedchemlett.6b00302 ADMET 2
27994761 10.1021/acsmedchemlett.6b00302 No relevant target 1

Data from ChEMBL 36 via Core Engine