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Compound Detail

CHEMBL5204484

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CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204484
Phase Preclinical
Structure Type MOL
InChI Key BLMPQMFVWMYDKT-IKKRJENISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

719.9
MW (Da)
2.58
ALogP
8
HBA
4
HBD
158.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
20
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C40H57N5O7
MW 719.92
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness -0.17

Activity Summary

IC50 3 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.01 9.01 1.0 1
RPMI-8226
CHEMBL614882
 IC50 8.2 8.2 6.3 1
MM1.S
CHEMBL4296471
 IC50 8.04 8.04 9.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.983 nM 9.01 Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS assay 35218994
RPMI-8226 IC50 = 6.347 nM 8.2 Antiproliferative activity against human RPMI-8226 cells after 72 hrs by MTS ass... 35218994
MM1.S IC50 = 9.151 nM 8.04 Antiproliferative activity against human MM1.S cells after 72 hrs by MTS assay 35218994

Literature References

PubMed DOI Target Context # Activities
35218994 10.1016/j.ejmech.2022.114211 RPMI-8226 1
35218994 10.1016/j.ejmech.2022.114211 MM1.S 1
35218994 10.1016/j.ejmech.2022.114211 MV4-11 1

Data from ChEMBL 36 via Core Engine