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Compound Detail

CHEMBL4453740

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CCNC(=O)c1cc2c(-c3ccccc3Cc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453740
Phase Preclinical
Structure Type MOL
InChI Key CESAFSCPFRQYED-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.49
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O2
MW 413.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 2 meas. best 6.82
Ki 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 7.6 6.64 25.0 2
SKM-1
CHEMBL2366085
 IC50 6.82 6.82 150.0 1
NCI-H1299
CHEMBL612255
 IC50 5.38 5.38 4200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5333.33 mL.min-1.kg-1 Homo sapiens
CL 38333.33 mL.min-1.kg-1 Mus musculus
CL 21666.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Ki = 25.0 nM 7.6 Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expres... 32324999
SKM-1 IC50 = 150.0 nM 6.82 Antiproliferative activity against human SKM1 cells assessed as reduction in cel... 32324999
Bromodomain-containing protein 4 Ki = 2100.0 nM 5.68 Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues express... 32324999
NCI-H1299 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human H1299 cells assessed as reduction in ce... 32324999

Literature References

PubMed DOI Target Context # Activities
32324999 10.1021/acs.jmedchem.0c00628 ADMET 4
32324999 10.1021/acs.jmedchem.0c00628 Bromodomain-containing protein 4 3
32324999 10.1021/acs.jmedchem.0c00628 SKM-1 1
32324999 10.1021/acs.jmedchem.0c00628 NCI-H1299 1

Data from ChEMBL 36 via Core Engine