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Compound Detail

CHEMBL5573553

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COC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1cc(NCc2nc[nH]c2C)cc(-c2ccccc2SC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573553
Phase Preclinical
Structure Type MOL
InChI Key ZYVJANHKRDWTOU-RUZDIDTESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

549.1
MW (Da)
5.89
ALogP
6
HBA
3
HBD
96.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29ClN4O3S
MW 549.10
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.00

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.52 5.52 3000.0 1
MV4-11
CHEMBL613835
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 38166388
MV4-11 IC50 = 3900.0 nM 5.41 Antiproliferative activity against human MV4-11 cells harboring MLL-r assessed a... 38166388

Literature References

PubMed DOI Target Context # Activities
38166388 10.1021/acs.jmedchem.3c01463 MV4-11 1
38166388 10.1021/acs.jmedchem.3c01463 K562 1

Data from ChEMBL 36 via Core Engine