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Compound Detail

CHEMBL2030386

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O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1oc1ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030386
Phase Preclinical
Structure Type MOL
InChI Key FRRLLRQAGKSVMU-SECBINFHSA-N
8
Targets
10
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

364.2
MW (Da)
2.00
ALogP
5
HBA
2
HBD
82.4
PSA (Ų)
0.73
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 C15H14BrN3O3
MW 364.20
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.09

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 8.4 8.4 4.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.3 8.095 5.0 2
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 8.26 7.0 5.5 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 7.17 7.17 68.0 1
Casein kinase II alpha/beta
CHEMBL3038477
 IC50 7.05 7.05 89.0 1
Casein kinase II alpha'/ beta
CHEMBL3883328
 IC50 7.02 7.02 95.0 1
Unchecked
CHEMBL612545
 IC50 5.91 5.91 1218.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.29 5.29 5100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.22 mL.min-1.kg-1 Rattus norvegicus
Cmax 7600.0 nM Rattus norvegicus
Cmax 3100.0 nM Rattus norvegicus
F 79.0 % Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus
T1/2 4.7 hr Rattus norvegicus
Vd 2.3 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 IC50 = 4.0 nM 8.4 Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli usi... 22542012
Serine/threonine-protein kinase pim-1 IC50 = 5.0 nM 8.3 Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli usi... 22542012
Cell division cycle 7-related protein kinase IC50 = 5.5 nM 8.26 Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by ... 22560567
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-2 IC50 = 68.0 nM 7.17 Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli usi... 22542012
Casein kinase II alpha/beta IC50 = 89.0 nM 7.05 Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrat... 22560567
Casein kinase II alpha'/ beta IC50 = 95.0 nM 7.02 Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherich... 22542012
Unchecked IC50 = 1218.0 nM 5.91 Inhibition of PIM-mediated BAD S112 phosphorylation in human HEL92.1.7 cells aft... 22542012
Cell division cycle 7-related protein kinase IC50 = 1805.0 nM 5.74 Inhibition of CDC7 in human MDA-MB-231T cells assessed as inhibition of MCM2 pho... 22560567
Cytochrome P450 1A2 IC50 = 5100.0 nM 5.29 Inhibition of CYP1A2 22542012

Literature References

PubMed DOI Target Context # Activities
22542012 10.1016/j.bmcl.2012.04.025 Rattus norvegicus 9
22542012 10.1016/j.bmcl.2012.04.025 Unchecked 4
22560567 10.1016/j.bmcl.2012.04.024 Cell division cycle 7-related protein kinase 2
22542012 10.1016/j.bmcl.2012.04.025 Plasma 2
22542012 10.1016/j.bmcl.2012.04.025 Cytochrome P450 1A2 1
22542012 10.1016/j.bmcl.2012.04.025 Cytochrome P450 2C19 1
22542012 10.1016/j.bmcl.2012.04.025 Cytochrome P450 2C9 1
22542012 10.1016/j.bmcl.2012.04.025 Cytochrome P450 2C8 1
22542012 10.1016/j.bmcl.2012.04.025 Cytochrome P450 3A4 1
22542012 10.1016/j.bmcl.2012.04.025 Vascular endothelial growth factor receptor 2 1
22542012 10.1016/j.bmcl.2012.04.025 Tyrosine-protein kinase JAK2 1
22542012 10.1016/j.bmcl.2012.04.025 Receptor-type tyrosine-protein kinase FLT3 1
22542012 10.1016/j.bmcl.2012.04.025 Mast/stem cell growth factor receptor Kit 1
22542012 10.1016/j.bmcl.2012.04.025 Cell division cycle 7-related protein kinase 1
22542012 10.1016/j.bmcl.2012.04.025 MDCK 1
22542012 10.1016/j.bmcl.2012.04.025 Casein kinase II alpha'/ beta 1
22542012 10.1016/j.bmcl.2012.04.025 Serine/threonine-protein kinase pim-3 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-1 1
22560567 10.1016/j.bmcl.2012.04.024 Serine/threonine-protein kinase pim-1 1

Data from ChEMBL 36 via Core Engine