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Compound Detail

CHEMBL3951720

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Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCCC(=O)O)C(=O)C(O)=C2C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951720
Phase Preclinical
Structure Type MOL
InChI Key FFXRYZVMILEXAM-MPKYGIEOSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

688.8
MW (Da)
5.99
ALogP
10
HBA
8
HBD
213.7
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H44N2O10
MW 688.77
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 0.41

Activity Summary

IC50 6 meas. best 6.22
Ki 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 7.03 7.03 94.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 6.63 6.63 235.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.22 6.22 596.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.18 6.18 661.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.74 4.6175 18140.0 4

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 = 94.0 nM 7.03 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
Apoptosis regulator Bcl-2 Ki = 235.0 nM 6.63 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
Apoptosis regulator Bcl-2 IC50 = 596.0 nM 6.22 Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 a... 27994761
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 661.0 nM 6.18 Inhibition of FAM-Bid binding to human MCL1 expressed in Escherichia coli BL21 a... 27994761
NON-PROTEIN TARGET IC50 = 18140.0 nM 4.74 Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... 27994761
NON-PROTEIN TARGET IC50 = 20030.0 nM 4.7 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 27994761
NON-PROTEIN TARGET IC50 = 28820.0 nM 4.54 Cytotoxicity against mouse CT26 cells assessed as reduction in cell viability af... 27994761
NON-PROTEIN TARGET IC50 = 32330.0 nM 4.49 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 27994761

Literature References

PubMed DOI Target Context # Activities
27994761 10.1021/acsmedchemlett.6b00302 NON-PROTEIN TARGET 6
27994761 10.1021/acsmedchemlett.6b00302 Apoptosis regulator Bcl-2 2
27994761 10.1021/acsmedchemlett.6b00302 Induced myeloid leukemia cell differentiation protein Mcl-1 2

Data from ChEMBL 36 via Core Engine