Compound Detail

CHEMBL4463538

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C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4463538
Phase	Preclinical
Structure Type	MOL
InChI Key	XJRUWGFZGQNPPD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

431.5

MW (Da)

2.93

ALogP

HBA

HBD

85.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H25N5O3
MW	431.50
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.89

Activity Summary

Kd 6 meas. best 9.0

IC50 4 meas. best 8.0

EC50 1 meas. best 6.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transcription initiation factor TFIID subunit 11 CHEMBL4523300	Kd	9.0	9.0	1.0	1
Transcription initiation factor TFIID subunit 1-like CHEMBL3108641	Kd	8.3	8.3	5.0	1
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	IC50	8.0	7.71	10.0	2
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	Kd	7.41	7.41	39.0	1
Transcription initiation factor TFIID subunit 1 CHEMBL3217390	EC50	6.04	6.04	920.0	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	IC50	5.92	5.92	1200.0	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	Kd	5.92	5.92	1200.0	1
Bromodomain-containing protein 9 CHEMBL3108640	Kd	5.47	5.47	3400.0	1
Bromodomain-containing protein 4 CHEMBL1163125	Kd	5.05	5.05	8900.0	1
Bromodomain-containing protein 9 CHEMBL3108640	IC50	5.02	5.02	9500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transcription initiation factor TFIID subunit 11	Kd	=	1.0	nM	9.0	Binding affinity to recombinant human full length DNA-tagged TAF11D bromodomain ...	30289257
Transcription initiation factor TFIID subunit 1-like	Kd	=	5.0	nM	8.3	Binding affinity to recombinant human full length DNA-tagged TAF1L bromodomain 2...	30289257
Transcription initiation factor TFIID subunit 1	IC50	=	10.0	nM	8.0	Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 1...	30289257
Transcription initiation factor TFIID subunit 1	IC50	=	38.0	nM	7.42	Inhibition of fluorescent-tagged ligand from nanoLuc fused N-terminal TAF1 bromo...	30289257
Transcription initiation factor TFIID subunit 1	Kd	=	39.0	nM	7.41	Binding affinity to human TAF1 tandem bromodomain (1373 to 1499 residues) transf...	35191694
Transcription initiation factor TFIID subunit 1	EC50	=	920.0	nM	6.04	Binding affinity to TAF1 in HEK293T cells assessed as increase in TAF1 level by ...	35191694
Chromatin remodeling regulator CECR2	IC50	=	1200.0	nM	5.92	Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-...	30289257
Chromatin remodeling regulator CECR2	Kd	=	1200.0	nM	5.92	Binding affinity to recombinant human DNA-tagged CECR2 (423 to 543 residues) exp...	30289257
Bromodomain-containing protein 9	Kd	=	3400.0	nM	5.47	Binding affinity to recombinant human DNA-tagged BRD9 (130 to 259 residues) expr...	30289257
Bromodomain-containing protein 4	Kd	=	8900.0	nM	5.05	Binding affinity to recombinant human full length DNA-tagged BRD4 short isoform ...	30289257
Bromodomain-containing protein 9	IC50	=	9500.0	nM	5.02	Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-F...	30289257

Literature References

PubMed	DOI	Target Context	# Activities
30289257	10.1021/acs.jmedchem.8b01225	Unchecked	5
30289257	10.1021/acs.jmedchem.8b01225	Transcription initiation factor TFIID subunit 1	4
30289257	10.1021/acs.jmedchem.8b01225	Bromodomain-containing protein 4	4
35191694	10.1021/acs.jmedchem.1c01999	Unchecked	4
35191694	10.1021/acs.jmedchem.1c01999	Transcription initiation factor TFIID subunit 1	3
30289257	10.1021/acs.jmedchem.8b01225	Bromodomain-containing protein 9	2
30289257	10.1021/acs.jmedchem.8b01225	Chromatin remodeling regulator CECR2	2
35191694	10.1021/acs.jmedchem.1c01999	Cellular tumor antigen p53	2
30289257	10.1021/acs.jmedchem.8b01225	Transcription initiation factor TFIID subunit 1-like	1
30289257	10.1021/acs.jmedchem.8b01225	Transcription initiation factor TFIID subunit 11	1
30289257	10.1021/acs.jmedchem.8b01225	NCI-H23	1
30289257	10.1021/acs.jmedchem.8b01225	No relevant target	1

Data from ChEMBL 36 via Core Engine