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Compound Detail

CHEMBL3964225

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Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(C(N)=O)[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3964225
Phase Preclinical
Structure Type MOL
InChI Key PMFAAQHHEWEOPY-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
3.11
ALogP
6
HBA
2
HBD
124.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F2N3O5S
MW 473.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

Ki 6 meas. best 8.92
IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.92 8.4217 1.2 6
SKM-1
CHEMBL2366085
 IC50 8.0 8.0 10.0 1
NCI-H1299
CHEMBL612255
 IC50 6.22 6.22 600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 76.67 mL.min-1.kg-1 Homo sapiens
CL 120.0 mL.min-1.kg-1 Mus musculus
CL 68.33 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 = 1.2 nM 8.92 Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expres... 32324999
Bromodomain-containing protein 4 Ki = 1.7 nM 8.77 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 1.7 nM 8.77 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 8.6 nM 8.07 Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues express... 32324999
SKM-1 IC50 = 10.0 nM 8.0 Antiproliferative activity against human SKM1 cells assessed as reduction in cel... 32324999
Bromodomain-containing protein 4 Ki = 10.1 nM 8.0 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 10.1 nM 8.0 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
NCI-H1299 IC50 = 600.0 nM 6.22 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