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Compound Detail

CHEMBL3915707

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CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3915707
Phase Preclinical
Structure Type MOL
InChI Key GLPRVXBSUHOVMP-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
3.76
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F2N3O5S
MW 501.51
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

Ki 10 meas. best 8.92
IC50 2 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.92 8.133 1.2 10
SKM-1
CHEMBL2366085
 IC50 8.18 8.18 6.6 1
NCI-H1299
CHEMBL612255
 IC50 6.43 6.43 370.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 60.0 mL.min-1.kg-1 Homo sapiens
CL 91.67 mL.min-1.kg-1 Mus musculus
CL 51.67 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 = 1.2 nM 8.92 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 1.2 nM 8.92 Binding affinity to BDR4- BD2 (unknown origin) 34547507
Bromodomain-containing protein 4 Ki = 1.2 nM 8.92 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 1.3 nM 8.89 Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expres... 32324999
SKM-1 IC50 = 6.6 nM 8.18 Antiproliferative activity against human SKM1 cells assessed as reduction in cel... 32324999
Bromodomain-containing protein 4 Ki = 15.5 nM 7.81 TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... -
Bromodomain-containing protein 4 Ki = 20.4 nM 7.69 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 20.4 nM 7.69 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 21.6 nM 7.67 Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues express... 32324999
Bromodomain-containing protein 4 Ki = 22.0 nM 7.66 Binding affinity to BDR4-BD1 (unknown origin) 34547507
Bromodomain-containing protein 4 Ki = 69.9 nM 7.16 TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... -
NCI-H1299 IC50 = 370.0 nM 6.43 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
34547507 10.1016/j.ejmech.2021.113853 Bromodomain-containing protein 4 2
32324999 10.1021/acs.jmedchem.0c00628 SKM-1 1
32324999 10.1021/acs.jmedchem.0c00628 NCI-H1299 1
34547507 10.1016/j.ejmech.2021.113853 Unchecked 1

Data from ChEMBL 36 via Core Engine