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Compound Detail

CHEMBL4637198

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Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)NC(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637198
Phase Preclinical
Structure Type MOL
InChI Key XFBRDTMFVAACDR-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
4.21
ALogP
3
HBA
1
HBD
58.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2
MW 333.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.5 7.37 32.0 3
THP-1
CHEMBL614245
 IC50 5.49 5.49 3260.0 1
HCT-116
CHEMBL394
 IC50 5.48 5.48 3341.0 1
HepG2
CHEMBL395
 IC50 4.73 4.73 18770.0 1
U-266
CHEMBL2366315
 IC50 4.45 4.45 35350.0 1
CT26
CHEMBL613866
 IC50 4.44 4.44 35980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 32.0 nM 7.5 Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGA... 33214826
Bromodomain-containing protein 4 IC50 = 46.4 nM 7.33 Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) express... 31813613
Bromodomain-containing protein 4 IC50 = 53.0 nM 7.28 Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by sub... 33862375
THP-1 IC50 = 3260.0 nM 5.49 Antiproliferative activity against human THP1 cells assessed as reduction in cel... 31813613
HCT-116 IC50 = 3341.0 nM 5.48 Antiproliferation activity against human HCT116 cells assessed as reduction in c... 33214826
HepG2 IC50 = 18770.0 nM 4.73 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 33862375
U-266 IC50 = 35350.0 nM 4.45 Antiproliferative activity against human U-266 cells assessed as inhibition of c... 33862375
CT26 IC50 = 35980.0 nM 4.44 Antiproliferative activity against human CT26 cells assessed as inhibition of ce... 33862375

Literature References

PubMed DOI Target Context # Activities
33214826 10.1021/acsmedchemlett.0c00294 HCT-116 6
33862375 10.1016/j.bmc.2021.116133 U-266 2
31813613 10.1016/j.bmc.2019.115228 Bromodomain-containing protein 4 2
33862375 10.1016/j.bmc.2021.116133 HepG2 2
33862375 10.1016/j.bmc.2021.116133 CT26 2
33862375 10.1016/j.bmc.2021.116133 Bromodomain-containing protein 4 2
33214826 10.1021/acsmedchemlett.0c00294 Bromodomain-containing protein 4 2
31813613 10.1016/j.bmc.2019.115228 THP-1 2
33214826 10.1021/acsmedchemlett.0c00294 BXPC-3 1
33214826 10.1021/acsmedchemlett.0c00294 MIA PaCa-2 1
33214826 10.1021/acsmedchemlett.0c00294 CT26 1
31813613 10.1016/j.bmc.2019.115228 Protein cereblon/Bromodomain-containing protein 4 1
33862375 10.1016/j.bmc.2021.116133 MCF-10A 1
33862375 10.1016/j.bmc.2021.116133 MCF7 1
31813613 10.1016/j.bmc.2019.115228 Raji 1
33862375 10.1016/j.bmc.2021.116133 HCT-116 1
31813613 10.1016/j.bmc.2019.115228 HL-60 1

Data from ChEMBL 36 via Core Engine