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Compound Detail

CHEMBL3971530

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

Basic Information

ChEMBL ID CHEMBL3971530
Phase Preclinical
Structure Type MOL
InChI Key UUUJPIHQZOPRHX-DHQAUHHZSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

772.9
MW (Da)
7.73
ALogP
12
HBA
6
HBD
191.7
PSA (Ų)
0.05
QED
4
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H56N2O10
MW 772.94
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness 0.39

Activity Summary

IC50 6 meas. best 6.19
Ki 2 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.71 6.71 195.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 6.46 6.46 348.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.19 5.265 640.0 4
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.08 6.08 840.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.99 5.99 1021.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 195.0 nM 6.71 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
Apoptosis regulator Bcl-2 Ki = 348.0 nM 6.46 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
NON-PROTEIN TARGET IC50 = 640.0 nM 6.19 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 27994761
Apoptosis regulator Bcl-2 IC50 = 840.0 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 = 1021.0 nM 5.99 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
NON-PROTEIN TARGET IC50 = 8560.0 nM 5.07 Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... 27994761
NON-PROTEIN TARGET IC50 = 11460.0 nM 4.94 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 27994761
NON-PROTEIN TARGET IC50 = 13750.0 nM 4.86 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 16
27994761 10.1021/acsmedchemlett.6b00302 Apoptosis regulator Bcl-2 2
27994761 10.1021/acsmedchemlett.6b00302 Induced myeloid leukemia cell differentiation protein Mcl-1 2
27994761 10.1021/acsmedchemlett.6b00302 MCF7 1

Data from ChEMBL 36 via Core Engine