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Compound Detail

CHEMBL5186225

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Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(NCCCCC(=O)NO)c2C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186225
Phase Preclinical
Structure Type MOL
InChI Key NCSFGDQXMIGORY-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

661.8
MW (Da)
4.44
ALogP
9
HBA
5
HBD
169.0
PSA (Ų)
0.11
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47N7O6
MW 661.80
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -1.43

Activity Summary

IC50 3 meas. best 5.21
Kd 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.62 6.62 240.0 1
MV4-11
CHEMBL613835
 IC50 5.21 5.21 6180.0 1
SU-DHL10
CHEMBL4483268
 IC50 4.92 4.92 12110.0 1
HL-60
CHEMBL383
 IC50 4.85 4.85 14220.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.02 10^5/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 240.0 nM 6.62 Binding affinity to recombinant PRC2 complex (unknown origin) incubated for 90 s... 36153841
MV4-11 IC50 = 6180.0 nM 5.21 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 36153841
SU-DHL10 IC50 = 12110.0 nM 4.92 Antiproliferative activity against human SU-DHL-10 cells assessed as reduction i... 36153841
HL-60 IC50 = 14220.0 nM 4.85 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 36153841

Literature References

PubMed DOI Target Context # Activities
36153841 10.1021/acs.jmedchem.2c00673 Unchecked 3
36153841 10.1021/acs.jmedchem.2c00673 Histone deacetylase 1 1
36153841 10.1021/acs.jmedchem.2c00673 Histone deacetylase 6 1
36153841 10.1021/acs.jmedchem.2c00673 HL-60 1
36153841 10.1021/acs.jmedchem.2c00673 MV4-11 1
36153841 10.1021/acs.jmedchem.2c00673 SU-DHL10 1
36153841 10.1021/acs.jmedchem.2c00673 MDA-MB-231 1
36153841 10.1021/acs.jmedchem.2c00673 HCT-116 1

Data from ChEMBL 36 via Core Engine