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Compound Detail

CHEMBL4648912

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CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648912
Phase Preclinical
Structure Type MOL
InChI Key LMLIBNUOIWAJFC-UHFFFAOYSA-N
19
Targets
33
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

552.7
MW (Da)
4.85
ALogP
7
HBA
2
HBD
114.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N6O3S
MW 552.66
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -0.90

Activity Summary

Kd 25 meas. best 10.0
IC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 10.0 9.64 0.1 4
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 9.85 9.4467 0.1 3
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 9.57 9.3067 0.3 3
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 9.57 9.4167 0.3 3
Unchecked
CHEMBL612545
 IC50 9.05 8.5875 0.9 4
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.77 8.5 1.7 2
T47D
CHEMBL614361
 IC50 8.5 8.5 3.2 1
MCF7:TAM1
CHEMBL4630717
 IC50 8.5 8.5 3.2 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 8.04 8.04 9.1 1
Histone acetyltransferase p300
CHEMBL3784
 Kd 7.43 7.43 37.0 1
Transcription initiation factor TFIID subunit 1-like
CHEMBL3108641
 Kd 7.36 7.36 44.0 1
CREB-binding protein
CHEMBL5747
 Kd 6.96 6.96 110.0 1
Peregrin
CHEMBL3132741
 Kd 6.44 6.44 360.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 5.46 5.46 3500.0 1
Bromodomain adjacent to zinc finger domain protein 2A
CHEMBL3108642
 Kd 5.46 5.46 3500.0 1
Transcription intermediary factor 1-alpha
CHEMBL3108638
 Kd 5.36 5.36 4400.0 1
Bromodomain-containing protein 8
CHEMBL3588731
 Kd 5.31 5.31 4900.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 5.22 5.22 6000.0 1
Protein polybromo-1
CHEMBL1795184
 Kd 5.21 5.21 6100.0 1
Bromodomain-containing protein 1
CHEMBL2176774
 Kd 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 0.1 nM 10.0 Binding affinity to human full-length BRD4 short isoform (M1 to A722 residues) e... 32453591
Bromodomain testis-specific protein Kd = 0.14 nM 9.85 Binding affinity to human partial length BRDT bromodomain 1 (N21 to E137 residue... 32453591
Bromodomain testis-specific protein Kd = 0.23 nM 9.64 Binding affinity to human partial length BRDT bromodomain 2 (K250 to E382 residu... 32453591
Bromodomain-containing protein 2 Kd = 0.27 nM 9.57 Binding affinity to human partial length BRD2 bromodomain 1 isoform 1(K71 to N19... 32453591
Bromodomain-containing protein 3 Kd = 0.27 nM 9.57 Binding affinity to human partial length BRD3 bromodomain 1 and 2 (P24 to P416 r... 32453591
Bromodomain-containing protein 4 Kd = 0.29 nM 9.54 Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to... 32453591
Bromodomain-containing protein 4 Kd = 0.29 nM 9.54 Binding affinity to human partial length BRD4 long isoform bromodomain 1 and 2 (... 32453591
Bromodomain-containing protein 4 Kd = 0.33 nM 9.48 Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 t... 32453591
Bromodomain-containing protein 3 Kd = 0.34 nM 9.47 Binding affinity to human partial length BRD3 bromodomain 1 (P24 to E144 residue... 32453591
Bromodomain-containing protein 2 Kd = 0.57 nM 9.24 Binding affinity to human BRD2 isoform 1 bromodomain 1 and 2 (K71 to D455 residu... 32453591
Bromodomain-containing protein 3 Kd = 0.61 nM 9.21 Binding affinity to human partial length BRD3 bromodomain 2 (G306 to P416 residu... 32453591
Bromodomain-containing protein 2 Kd = 0.77 nM 9.11 Binding affinity to human partial length BRD2 bromodomain 2 isoform 1 (E348 to D... 32453591
Unchecked IC50 = 0.9 nM 9.05 Growth inhibition of fulvestrant-resistant human MCF7:CFR cells measured after 5... 32453591
Bromodomain testis-specific protein Kd = 1.4 nM 8.85 Binding affinity to human partial length BRDT isoform b bromodomain 1 and 2 (N21... 32453591
Bromodomain-containing protein 4 IC50 = 1.7 nM 8.77 Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombin... 32453591
Unchecked IC50 = 1.995 nM 8.7 Growth inhibition of tamoxifen-resistant human MCF7:5C cells measured after 5 da... 32453591
T47D IC50 = 3.162 nM 8.5 Growth inhibition of tamoxifen-sensitive human T47D cells measured after 5 days ... 32453591
MCF7:TAM1 IC50 = 3.162 nM 8.5 Growth inhibition of tamoxifen-resistant human MCF7:TAM1 cells measured after 5 ... 32453591
Unchecked IC50 = 3.981 nM 8.4 Growth inhibition of tamoxifen-sensitive human MCF7:WS8 cells measured after 5 d... 32453591
Bromodomain-containing protein 4 IC50 = 5.9 nM 8.23 Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombin... 32453591

Literature References

PubMed DOI Target Context # Activities
32453591 10.1021/acs.jmedchem.0c00456 Unchecked 48
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain-containing protein 4 6
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain-containing protein 2 3
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain-containing protein 3 3
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain testis-specific protein 3
32453591 10.1021/acs.jmedchem.0c00456 MCF7:TAM1 3
32453591 10.1021/acs.jmedchem.0c00456 T47D 3
32453591 10.1021/acs.jmedchem.0c00456 Protein polybromo-1 2
32453591 10.1021/acs.jmedchem.0c00456 Transcription intermediary factor 1-alpha 2
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain-containing protein 8 2
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain-containing protein 7 1
32453591 10.1021/acs.jmedchem.0c00456 Cytochrome P450 3A4 1
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain-containing protein 9 1
32453591 10.1021/acs.jmedchem.0c00456 Peregrin 1
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain and PHD finger-containing protein 3 1
32453591 10.1021/acs.jmedchem.0c00456 CREB-binding protein 1
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain adjacent to zinc finger domain protein 2B 1
32453591 10.1021/acs.jmedchem.0c00456 Histone acetyltransferase p300 1
32453591 10.1021/acs.jmedchem.0c00456 Bromodomain adjacent to zinc finger domain protein 2A 1
32453591 10.1021/acs.jmedchem.0c00456 ATPase family AAA domain-containing protein 2B 1

Data from ChEMBL 36 via Core Engine