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Compound Detail

CHEMBL5183617

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CC(C)C(OC(=O)C(C)(C)C)n1nnnc1CCCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183617
Phase Preclinical
Structure Type MOL
InChI Key LXEYBSPTUFFVNQ-LHWGYSBPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

869.1
MW (Da)
4.35
ALogP
11
HBA
6
HBD
214.1
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H57FN10O6S2
MW 869.10
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness -1.19

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SKM-1
CHEMBL2366085
 IC50 5.05 5.05 9000.0 1
OCI-AML2
CHEMBL2366220
 IC50 4.7 4.7 20000.0 1
MOLM-13
CHEMBL3706572
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SKM-1 IC50 = 9000.0 nM 5.05 Cytotoxicity against human SKM-1 cells 35802779
OCI-AML2 IC50 = 20000.0 nM 4.7 Cytotoxicity against human OCI-AML2 cells 35802779
MOLM-13 IC50 = 24000.0 nM 4.62 Cytotoxicity against human MOLM-13 cells 35802779

Literature References

PubMed DOI Target Context # Activities
35802779 10.1021/acs.jmedchem.2c00687 OCI-AML2 1
35802779 10.1021/acs.jmedchem.2c00687 SKM-1 1
35802779 10.1021/acs.jmedchem.2c00687 MOLM-13 1
35802779 10.1021/acs.jmedchem.2c00687 NAD-dependent protein deacetylase sirtuin-1 1
35802779 10.1021/acs.jmedchem.2c00687 HEK-293T 1

Data from ChEMBL 36 via Core Engine