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Compound Detail

CHEMBL4780617

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CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780617
Phase Preclinical
Structure Type MOL
InChI Key AQTNUGRRZDRZIA-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
2.49
ALogP
7
HBA
2
HBD
104.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C19H25N5O3
MW 371.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.88

Activity Summary

Kd 8 meas. best 7.89
IC50 1 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein polybromo-1
CHEMBL1795184
 Kd 7.89 6.7325 13.0 4
Unchecked
CHEMBL612545
 IC50 7.67 7.67 21.4 1
Probable global transcription activator SNF2L2
CHEMBL2362979
 Kd 7.46 7.46 35.0 2
Transcription activator BRG1
CHEMBL3085620
 Kd 7.44 7.44 36.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein polybromo-1 Kd = 13.0 nM 7.89 Binding affinity to polybromo-1 (5) (unknown origin) by ITC analysis 33216538
Protein polybromo-1 Kd = 13.0 nM 7.89 Reverse ITC (compound as receptor). Domain start/stop: G464-P605 -
Unchecked IC50 = 21.4 nM 7.67 BRG1 TR-FRET Binding Assay: His-BRG1 (A1448-S1575; Swiss Prot P51532; mhhhhhhgsl... -
Probable global transcription activator SNF2L2 Kd = 35.0 nM 7.46 Binding affinity to SMARCA2 (unknown origin) by ITC analysis 33216538
Probable global transcription activator SNF2L2 Kd = 35.0 nM 7.46 Reverse ITC (compound as receptor). Domain start/stop: A1373-E1511 -
Transcription activator BRG1 Kd = 36.0 nM 7.44 Binding affinity to SMARCA4 (unknown origin) by ITC analysis 33216538
Transcription activator BRG1 Kd = 36.0 nM 7.44 Reverse ITC (compound as receptor). Domain start/stop: L1451-D1569 -
Protein polybromo-1 Kd = 1963.0 nM 5.71 Binding affinity to polybromo-1 (3) (unknown origin) by ITC analysis 33216538
Protein polybromo-1 Kd = 3655.0 nM 5.44 Binding affinity to polybromo-1 (2) (unknown origin) by ITC analysis 33216538

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
33216538 10.1021/acs.jmedchem.0c01242 Protein polybromo-1 10
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
33216538 10.1021/acs.jmedchem.0c01242 Unchecked 3
33216538 10.1021/acs.jmedchem.0c01242 MCF7 2
33216538 10.1021/acs.jmedchem.0c01242 HT-29 2
33216538 10.1021/acs.jmedchem.0c01242 HCT-116 2
33216538 10.1021/acs.jmedchem.0c01242 Transcription activator BRG1 2
33216538 10.1021/acs.jmedchem.0c01242 Probable global transcription activator SNF2L2 2
33216538 10.1021/acs.jmedchem.0c01242 MDA-MB-231 2
- 10.6019/CHEMBL5069381 Transcription activator BRG1 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724562 B cell 1
- 10.6019/CHEMBL5303304 HEK-293T 1
- 10.6019/CHEMBL5069381 Protein polybromo-1 1

Data from ChEMBL 36 via Core Engine