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Compound Detail

CHEMBL2030389

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O=c1[nH]c(CN2CCCC2)nc2c1oc1ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030389
Phase Preclinical
Structure Type MOL
InChI Key WSZGOCPQOSHGAF-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

348.2
MW (Da)
3.03
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14BrN3O2
MW 348.20
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 8.43 7.44 3.7 2
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 7.92 7.92 12.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.89 7.89 13.0 2
Casein kinase II alpha/beta
CHEMBL3038477
 IC50 7.04 7.04 92.0 1
Casein kinase II alpha'/ beta
CHEMBL3883328
 IC50 7.04 7.04 92.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 6.71 6.71 194.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase IC50 = 3.7 nM 8.43 Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by ... 22560567
Serine/threonine-protein kinase pim-3 IC50 = 12.0 nM 7.92 Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli usi... 22542012
Serine/threonine-protein kinase pim-1 IC50 = 13.0 nM 7.89 Inhibition of N-terminus His-tagged human PIM1 expressed in Escherichia coli usi... 22560567
Serine/threonine-protein kinase pim-1 IC50 = 13.0 nM 7.89 Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli usi... 22542012
Casein kinase II alpha/beta IC50 = 92.0 nM 7.04 Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrat... 22560567
Casein kinase II alpha'/ beta IC50 = 92.0 nM 7.04 Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherich... 22542012
Serine/threonine-protein kinase pim-2 IC50 = 194.0 nM 6.71 Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli usi... 22542012
Cell division cycle 7-related protein kinase IC50 = 353.0 nM 6.45 Inhibition of CDC7 in human MDA-MB-231T cells assessed as inhibition of MCM2 pho... 22560567

Literature References

PubMed DOI Target Context # Activities
22560567 10.1016/j.bmcl.2012.04.024 Cell division cycle 7-related protein kinase 2
22560567 10.1016/j.bmcl.2012.04.024 Casein kinase II alpha/beta 1
22560567 10.1016/j.bmcl.2012.04.024 Serine/threonine-protein kinase pim-1 1
22542012 10.1016/j.bmcl.2012.04.025 Serine/threonine-protein kinase pim-1 1
22542012 10.1016/j.bmcl.2012.04.025 Serine/threonine-protein kinase pim-2 1
22542012 10.1016/j.bmcl.2012.04.025 Serine/threonine-protein kinase pim-3 1
22542012 10.1016/j.bmcl.2012.04.025 Casein kinase II alpha'/ beta 1
22542012 10.1016/j.bmcl.2012.04.025 MDCK 1

Data from ChEMBL 36 via Core Engine