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Compound Detail

CHEMBL4065619

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CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065619
Phase Preclinical
Structure Type MOL
InChI Key RPBMXJHQYJLPDN-UHFFFAOYSA-N
6
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.40
ALogP
4
HBA
1
HBD
63.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C20H19N3O2
MW 333.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.30

Activity Summary

Kd 10 meas. best 7.5
IC50 6 meas. best 7.31
EC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 7.5 7.406 31.6 5
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 7.31 7.31 49.2 1
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 6.5 6.432 316.2 5
Bromodomain-containing protein 9
CHEMBL3108640
 EC50 6.5 6.5 320.0 2
Peregrin
CHEMBL3132741
 IC50 5.65 5.65 2231.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 IC50 5.62 5.62 2394.0 2
CREB-binding protein
CHEMBL5747
 IC50 5.46 5.46 3437.0 1
MDA-MB-231
CHEMBL400
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 Kd = 31.62 nM 7.5 Binding affinity to BRD9 (unknown origin) 32410449
Bromodomain-containing protein 9 Kd = 33.0 nM 7.48 Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB000... -
Bromodomain-containing protein 9 Kd = 33.0 nM 7.48 Binding affinity to BRD9 bromodomain (unknown origin) by isothermal titration ca... 29170712
Bromodomain-containing protein 9 Kd = 33.0 nM 7.48 Binding affinity to BRD9 (unknown origin) by isothermal titration calorimetry 27935314
Bromodomain-containing protein 9 IC50 = 49.2 nM 7.31 Homogeneous Time Resolved Fluorescence (HTRF) assay. Domain start/stop: L14-Q143 -
Bromodomain-containing protein 9 Kd = 82.0 nM 7.09 Binding affinity to recombinant human His-tagged BRD9 (134 to 239 residues) expr... 32091206
Bromodomain-containing protein 9 EC50 = 320.0 nM 6.5 Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000... -
Bromodomain-containing protein 7 Kd = 316.23 nM 6.5 Binding affinity to BRD7 (unknown origin) 32410449
Bromodomain-containing protein 9 EC50 = 320.0 nM 6.5 Binding affinity BRD9 (unknown origin) by cell-based NanoBRET assay 29170712
Bromodomain-containing protein 7 Kd = 340.0 nM 6.47 Binding affinity to BRD7 (unknown origin) by isothermal titration calorimetry 27935314
Bromodomain-containing protein 7 Kd = 340.0 nM 6.47 Binding affinity to BRD7 bromodomain (unknown origin) by isothermal titration ca... 29170712
Bromodomain-containing protein 7 Kd = 340.0 nM 6.47 Selectivity interaction (ITC) EUB0000231c BRD7 -
Bromodomain-containing protein 7 Kd = 556.0 nM 6.25 Binding affinity to recombinant human His-tagged BRD7 (129 to 250 residues) expr... 32091206
Peregrin IC50 = 2231.0 nM 5.65 Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascre... -
Chromatin remodeling regulator CECR2 IC50 = 2394.0 nM 5.62 Alphascreen assay. Binding to CECR2A (domain start/stop: P420-H538) by alphascre... -
Chromatin remodeling regulator CECR2 IC50 = 2426.0 nM 5.62 Alphascreen assay. Binding to CECR2A (domain start/stop: P420-D543) by alphascre... -
CREB-binding protein IC50 = 3437.0 nM 5.46 Alphascreen assay. Binding to CREBBPA (domain start/stop: R1081-G1197) by alphas... -
MDA-MB-231 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTS as... 27935314

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 U2OS 346
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 Fibroblast 345
27935314 10.1021/acs.jmedchem.6b00923 ADMET 16
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
27935314 10.1021/acs.jmedchem.6b00923 No relevant target 9
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4649997 Protein polybromo-1 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4649997 Peregrin 3
- 10.6019/CHEMBL4649997 Chromatin remodeling regulator CECR2 3
- 10.6019/CHEMBL4649997 Bromodomain-containing protein 2 2
- 10.6019/CHEMBL4649997 Bromodomain-containing protein 3 2
- 10.6019/CHEMBL4649997 Transcription initiation factor TFIID subunit 1 2
- 10.6019/CHEMBL4649997 Bromodomain-containing protein 9 2
- 10.6019/CHEMBL4649997 Bromodomain testis-specific protein 2
32091206 10.1021/acs.jmedchem.9b01980 Bromodomain-containing protein 9 2
29170712 10.1039/C6MD00373G Bromodomain-containing protein 9 2
- 10.6019/CHEMBL4649997 Transcription initiation factor TFIID subunit 1-like 2

Data from ChEMBL 36 via Core Engine