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Compound Detail

CHEMBL2164716

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Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164716
Phase Preclinical
Structure Type MOL
InChI Key SEZZOMVRRQGVSJ-UHFFFAOYSA-M
Parent Compound CHEMBL2219889
Active Moiety CHEMBL2219889
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
7.07
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H29BrN2O
MW 549.51
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness -0.25

Activity Summary

IC50 10 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.36 6.125 440.0 2
T98G
CHEMBL614775
 IC50 6.32 6.32 480.0 1
Hs 683
CHEMBL612596
 IC50 6.3 6.3 500.0 2
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 6.28 6.28 527.0 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
 IC50 6.22 6.22 607.0 1
OE33
CHEMBL1075556
 IC50 6.16 6.16 700.0 1
Serine/threonine-protein kinase PLK2
CHEMBL5938
 IC50 5.37 5.37 4300.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 440.0 nM 6.36 Growth inhibition of human U373 cells after 3 days by MTT assay 22770529
T98G IC50 = 480.0 nM 6.32 Growth inhibition of human T98G cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 500.0 nM 6.3 Growth inhibition of human Hs 683 cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 500.0 nM 6.3 Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy 25747498
Serine/threonine-protein kinase PLK1 IC50 = 527.0 nM 6.28 Inhibition of PLK1 (unknown origin) 34332400
Serine/threonine-protein kinase PLK3 IC50 = 607.0 nM 6.22 Inhibition of PLK3 (unknown origin) 34332400
OE33 IC50 = 700.0 nM 6.16 Growth inhibition of human OE33 cells after 3 days by MTT assay 22770529
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Growth inhibition of human OE21 cells after 3 days by MTT assay 22770529
Serine/threonine-protein kinase PLK2 IC50 = 4300.0 nM 5.37 Inhibition of PLK2 (unknown origin) 34332400
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 21000.0 nM 4.68 Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein ... 22770529

Literature References

PubMed DOI Target Context # Activities
22770529 10.1021/jm300542e NON-PROTEIN TARGET 5
22770529 10.1021/jm300542e Molecular identity unknown 2
22770529 10.1021/jm300542e Unchecked 2
22770529 10.1021/jm300542e Hs 683 2
22770529 10.1021/jm300542e No relevant target 2
34332400 10.1016/j.ejmech.2021.113688 Serine/threonine-protein kinase PLK3 1
22770529 10.1021/jm300542e 786-0 1
22770529 10.1021/jm300542e A498 1
22770529 10.1021/jm300542e ACHN 1
22770529 10.1021/jm300542e CAKI-1 1
22770529 10.1021/jm300542e SN12C 1
22770529 10.1021/jm300542e TK-10 1
22770529 10.1021/jm300542e UO-31 1
22770529 10.1021/jm300542e PC-3 1
22770529 10.1021/jm300542e DU-145 1
22770529 10.1021/jm300542e MCF7 1
22770529 10.1021/jm300542e MDA-MB-231 1
22770529 10.1021/jm300542e BT-549 1
22770529 10.1021/jm300542e T47D 1
22770529 10.1021/jm300542e MDA-MB-468 1

Data from ChEMBL 36 via Core Engine