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Compound Detail

CHEMBL5439294

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Cc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5439294
Phase Preclinical
Structure Type MOL
InChI Key DGJREYHVQYZTEV-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

288.8
MW (Da)
4.13
ALogP
2
HBA
2
HBD
58.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN2O
MW 288.78
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.39

Activity Summary

Kd 7 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 7.17 7.17 67.0 1
Unchecked
CHEMBL612545
 Kd 6.89 6.89 130.0 1
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 6.62 6.62 240.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 6.6 6.6 250.0 1
CREB-binding protein
CHEMBL5747
 Kd 6.38 6.38 420.0 1
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 6.37 6.37 430.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 Kd = 67.0 nM 7.17 Binding affinity to BRD9 (unknown origin) assessed as dissociation constant by s... 36736153
Unchecked Kd = 130.0 nM 6.89 Binding affinity to BRPF1B (unknown origin) assessed as dissociation constant by... 36736153
Bromodomain testis-specific protein Kd = 240.0 nM 6.62 Binding affinity to BRDT bromodomain 1 (unknown origin) assessed as dissociation... 36736153
Bromodomain-containing protein 4 Kd = 250.0 nM 6.6 Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociatio... 36736153
CREB-binding protein Kd = 420.0 nM 6.38 Binding affinity to CBP (unknown origin) assessed as dissociation constant by si... 36736153
Bromodomain-containing protein 7 Kd = 430.0 nM 6.37 Binding affinity to BRD7 (unknown origin) assessed as dissociation constant by s... 36736153
Chromatin remodeling regulator CECR2 Kd = 970.0 nM 6.01 Binding affinity to CECR2 (unknown origin) assessed as dissociation constant by ... 36736153

Literature References

PubMed DOI Target Context # Activities
36736153 10.1016/j.ejmech.2023.115139 SNB-75 2
36736153 10.1016/j.ejmech.2023.115139 HL-60 2
36736153 10.1016/j.ejmech.2023.115139 Breast cancer cell line 1
36736153 10.1016/j.ejmech.2023.115139 NCI-H522 1
36736153 10.1016/j.ejmech.2023.115139 MCF7 1
36736153 10.1016/j.ejmech.2023.115139 NCI-H460 1
36736153 10.1016/j.ejmech.2023.115139 SW-620 1
36736153 10.1016/j.ejmech.2023.115139 DU-145 1
36736153 10.1016/j.ejmech.2023.115139 CAKI-1 1
36736153 10.1016/j.ejmech.2023.115139 UO-31 1
36736153 10.1016/j.ejmech.2023.115139 MDA-MB-468 1
36736153 10.1016/j.ejmech.2023.115139 Bromodomain-containing protein 4 1
36736153 10.1016/j.ejmech.2023.115139 CNS carcinoma cell 1
36736153 10.1016/j.ejmech.2023.115139 Renal cancer cell line 1
36736153 10.1016/j.ejmech.2023.115139 Melanoma cell 1
36736153 10.1016/j.ejmech.2023.115139 Chromatin remodeling regulator CECR2 1
36736153 10.1016/j.ejmech.2023.115139 Bromodomain testis-specific protein 1
36736153 10.1016/j.ejmech.2023.115139 Bromodomain-containing protein 9 1
36736153 10.1016/j.ejmech.2023.115139 Bromodomain-containing protein 7 1
36736153 10.1016/j.ejmech.2023.115139 Unchecked 1

Data from ChEMBL 36 via Core Engine