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Compound Detail

CHEMBL3417694

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Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3417694
Phase Preclinical
Structure Type MOL
InChI Key ZFODCXXHTZVRJL-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
6.81
ALogP
5
HBA
1
HBD
63.9
PSA (Ų)
0.19
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 C35H36N2O4
MW 548.68
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.73

Activity Summary

Ki 6 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 8.05 6.938 9.0 5
Albumin
CHEMBL3253
 Ki 6.44 6.44 360.0 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 = 9.0 nM 8.05 Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by ... 25679114
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 21.0 nM 7.68 Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin)... 25679114
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 190.0 nM 6.72 Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by... 39121336
Albumin Ki = 360.0 nM 6.44 Displacement of probe S1 from recombinant human serum albumin domain 3 after 5 m... 25679114
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 470.0 nM 6.33 Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by ... 25679114
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 1230.0 nM 5.91 Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin)... 25679114

Literature References

PubMed DOI Target Context # Activities
25679114 10.1021/jm501258m Induced myeloid leukemia cell differentiation protein Mcl-1 4
25679114 10.1021/jm501258m Albumin 1
39121336 10.1021/acs.jmedchem.4c00643 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine