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Compound Detail

CHEMBL4467038

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CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467038
Phase Preclinical
Structure Type MOL
InChI Key BRNKGSOZDWZJCS-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
4.92
ALogP
5
HBA
3
HBD
96.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N3O4
MW 473.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.32

Activity Summary

Ki 6 meas. best 9.22
IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 9.22 7.75 0.6 6
SKM-1
CHEMBL2366085
 IC50 7.96 7.96 11.0 1
NCI-H1299
CHEMBL612255
 IC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 616.67 mL.min-1.kg-1 Homo sapiens
CL 2833.33 mL.min-1.kg-1 Mus musculus
CL 1083.33 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 = 0.6 nM 9.22 Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expres... 32324999
Bromodomain-containing protein 4 Ki = 1.1 nM 8.96 TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... -
Bromodomain-containing protein 4 Ki = 2.2 nM 8.66 TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... -
SKM-1 IC50 = 11.0 nM 7.96 Antiproliferative activity against human SKM1 cells assessed as reduction in cel... 32324999
Bromodomain-containing protein 4 Ki = 160.0 nM 6.8 Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues express... 32324999
Bromodomain-containing protein 4 Ki = 341.0 nM 6.47 TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... -
Bromodomain-containing protein 4 Ki = 404.0 nM 6.39 TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... -
NCI-H1299 IC50 = 1200.0 nM 5.92 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