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Compound Detail

CHEMBL5268484

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C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268484
Phase Preclinical
Structure Type MOL
InChI Key FWTDDBIMDSVPTR-AATRIKPKSA-N
268
Targets
490
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.37
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O5
MW 451.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.68

Activity Summary

IC50 486 meas. best 8.4
Kd 3 meas. best 8.7
EC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 9
CHEMBL3108640
 Kd 8.7 8.7 2.0 1
Bromodomain-containing protein 9
CHEMBL3108640
 IC50 8.4 8.35 4.0 2
Bromodomain-containing protein 9
CHEMBL3108640
 EC50 7.89 7.89 13.0 1
Bromodomain-containing protein 7
CHEMBL3085622
 Kd 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.27 5.4746 540.0 157
MCF7
CHEMBL387
 IC50 5.87 5.785 1340.0 2
EOL1
CHEMBL614489
 IC50 5.87 5.585 1340.0 2
MFM-223
CHEMBL1075504
 IC50 5.84 5.57 1460.0 2
ABC-1
CHEMBL1075391
 IC50 5.7 5.7 2000.0 1
AU565
CHEMBL1075393
 IC50 5.7 5.5 2000.0 2
BEN
CHEMBL1075395
 IC50 5.7 5.7 2000.0 1
CAL-120
CHEMBL1075405
 IC50 5.7 5.7 2000.0 1
CAL-12T
CHEMBL1075406
 IC50 5.7 5.5 2000.0 2
CAL-51
CHEMBL1075411
 IC50 5.7 5.7 2000.0 1
CAMA-1
CHEMBL1075416
 IC50 5.7 5.5 2000.0 2
ChaGo-K-1
CHEMBL1075421
 IC50 5.7 5.7 2000.0 1
COLO-678
CHEMBL1075425
 IC50 5.7 5.7 2000.0 1
COLO-741
CHEMBL1075428
 IC50 5.7 5.7 2000.0 1
DV-90
CHEMBL1075437
 IC50 5.7 5.7 2000.0 1
EPLC-272H
CHEMBL1075443
 IC50 5.7 5.7 2000.0 1
GP5d
CHEMBL1075450
 IC50 5.7 5.7 2000.0 1
HCC1143
CHEMBL1075453
 IC50 5.7 5.5 2000.0 2
HCC1395
CHEMBL1075454
 IC50 5.7 5.5 2000.0 2
HCC1419
CHEMBL1075455
 IC50 5.7 5.5 2000.0 2
HCC1806
CHEMBL1075457
 IC50 5.7 5.7 2000.0 1
HCC1937
CHEMBL1075458
 IC50 5.7 5.7 2000.0 1
HCC1954
CHEMBL1075459
 IC50 5.7 5.5 2000.0 2
HCC38
CHEMBL1075460
 IC50 5.7 5.7 2000.0 1
HCC70
CHEMBL1075461
 IC50 5.7 5.5 2000.0 2
KP-4
CHEMBL1075482
 IC50 5.7 5.7 2000.0 1
LCLC-97TM1
CHEMBL1075489
 IC50 5.7 5.7 2000.0 1
MDA-MB-157
CHEMBL1075496
 IC50 5.7 5.7 2000.0 1
MDA-MB-415
CHEMBL1075498
 IC50 5.7 5.7 2000.0 1
MEL-HO
CHEMBL1075500
 IC50 5.7 5.5 2000.0 2
MEL-JUSO
CHEMBL1075501
 IC50 5.7 5.7 2000.0 1
NCI-H1437
CHEMBL1075513
 IC50 5.7 5.7 2000.0 1
NCI-H1573
CHEMBL1075515
 IC50 5.7 5.7 2000.0 1
NCI-H1581
CHEMBL1075516
 IC50 5.7 5.7 2000.0 1
NCI-H1651
CHEMBL1075519
 IC50 5.7 5.7 2000.0 1
NCI-H1666
CHEMBL1075520
 IC50 5.7 5.7 2000.0 1
NCI-H1703
CHEMBL1075522
 IC50 5.7 5.7 2000.0 1
NCI-H1793
CHEMBL1075526
 IC50 5.7 5.7 2000.0 1
NCI-H1993
CHEMBL1075527
 IC50 5.7 5.7 2000.0 1
NCI-H2009
CHEMBL1075528
 IC50 5.7 5.7 2000.0 1
NCI-H2030
CHEMBL1075530
 IC50 5.7 5.7 2000.0 1
NCI-H2122
CHEMBL1075533
 IC50 5.7 5.7 2000.0 1
NCI-H2228
CHEMBL1075536
 IC50 5.7 5.7 2000.0 1
NCI-H2347
CHEMBL1075538
 IC50 5.7 5.7 2000.0 1
NCI-H2405
CHEMBL1075539
 IC50 5.7 5.7 2000.0 1
NCI-H2452
CHEMBL1075540
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 9 Kd = 2.0 nM 8.7 Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed ... 28606761
Bromodomain-containing protein 9 IC50 = 4.0 nM 8.4 IC50 measurements for inhibitors using BRD9 AlphaLisa Binding Assay: His/Flag ep... -
Bromodomain-containing protein 9 IC50 = 5.0 nM 8.3 Displacement of biotinylated small-molecule ligand from recombinant His-tagged B... 28606761
Bromodomain-containing protein 9 EC50 = 13.0 nM 7.89 Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) ex... 28606761
Bromodomain-containing protein 7 Kd = 110.0 nM 6.96 Binding affinity to human partial length BRD7 (L125 to R254 residues) expressed ... 28606761
Unchecked IC50 = 540.0 nM 6.27 Cytotoxicity against human HNT-34 cells measured after 8 days 28606761
Unchecked IC50 = 810.0 nM 6.09 Cytotoxicity against human WSU-FSCCL cells measured after 8 days 28606761
EOL1 IC50 = 1340.0 nM 5.87 Cytotoxicity against human EOL1 cells measured after 8 days 28606761
MCF7 IC50 = 1340.0 nM 5.87 Cytotoxicity against human MCF7 cells measured after 8 days 28606761
MFM-223 IC50 = 1460.0 nM 5.84 Cytotoxicity against human MFM-223 cells measured after 8 days 28606761
Unchecked IC50 = 1770.0 nM 5.75 Cytotoxicity against human OVCA429 cells measured after 8 days 28606761
RKO IC50 = 2000.0 nM 5.7 Cytotoxicity against human RKO cells measured after 8 days 28606761
DU-145 IC50 = 2000.0 nM 5.7 Cytotoxicity against human DU-145 cells measured after 8 days 28606761
Unchecked IC50 = 2000.0 nM 5.7 Cytotoxicity against human OUMS-23 cells measured after 8 days 28606761
Unchecked IC50 = 2000.0 nM 5.7 Cytotoxicity against human MDST8 cells measured after 8 days 28606761
LS180 IC50 = 2000.0 nM 5.7 Cytotoxicity against human LS180 cells measured after 8 days 28606761
LoVo IC50 = 2000.0 nM 5.7 Cytotoxicity against human LoVo cells measured after 8 days 28606761
HT-29 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HT-29 cells measured after 8 days 28606761
Unchecked IC50 = 2000.0 nM 5.7 Cytotoxicity against human HT115 cells measured after 8 days 28606761
LNCaP IC50 = 2000.0 nM 5.7 Cytotoxicity against human LNCaP clone FGC cells measured after 8 days 28606761

Literature References

PubMed DOI Target Context # Activities
28606761 10.1016/j.bmcl.2017.05.063 Unchecked 192
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 4 7
28606761 10.1016/j.bmcl.2017.05.063 BRD4/BRD9 6
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 9 5
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 2 3
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain testis-specific protein 3
28606761 10.1016/j.bmcl.2017.05.063 BRD3/BRD9 3
28606761 10.1016/j.bmcl.2017.05.063 BRD2/BRD9 3
28606761 10.1016/j.bmcl.2017.05.063 Bromodomain-containing protein 3 3
28606761 10.1016/j.bmcl.2017.05.063 PC-9 3
28606761 10.1016/j.bmcl.2017.05.063 HCC1954 3
28606761 10.1016/j.bmcl.2017.05.063 KARPAS-422 2
28606761 10.1016/j.bmcl.2017.05.063 K562 2
28606761 10.1016/j.bmcl.2017.05.063 AMO1 2
28606761 10.1016/j.bmcl.2017.05.063 CA46 2
28606761 10.1016/j.bmcl.2017.05.063 No relevant target 2
28606761 10.1016/j.bmcl.2017.05.063 Transcription initiation factor TFIID subunit 1 2
28606761 10.1016/j.bmcl.2017.05.063 Chromatin remodeling regulator CECR2 2
28606761 10.1016/j.bmcl.2017.05.063 NAMALVA 2
28606761 10.1016/j.bmcl.2017.05.063 HEL 2

Data from ChEMBL 36 via Core Engine