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Compound Detail

CHEMBL2017333

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Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017333
Phase Preclinical
Structure Type MOL
InChI Key DWRQBWXBAGAKJH-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
3.55
ALogP
6
HBA
2
HBD
83.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12FN7
MW 345.34
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -1.50

Activity Summary

EC50 5 meas. best 7.0
IC50 3 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II alpha/beta
CHEMBL3038477
 IC50 7.46 7.46 35.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.42 7.42 38.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 7.37 7.37 43.0 1
MV4-11
CHEMBL613835
 EC50 7.0 7.0 100.0 1
MDA-MB-231
CHEMBL400
 EC50 5.51 5.51 3100.0 1
K562
CHEMBL385
 EC50 5.27 5.27 5400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.27 5.27 5400.0 1
BXPC-3
CHEMBL614530
 EC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II alpha/beta IC50 = 35.0 nM 7.46 Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDD... 22460033
Serine/threonine-protein kinase pim-1 IC50 = 38.0 nM 7.42 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM AT... 22460033
Serine/threonine-protein kinase pim-2 IC50 = 43.0 nM 7.37 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP... 22460033
MV4-11 EC50 = 100.0 nM 7.0 Antiproliferative activity against human MV411 cells after 48 hrs by alamar blue... 22460033
MDA-MB-231 EC50 = 3100.0 nM 5.51 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by alamar... 22460033
NON-PROTEIN TARGET EC50 = 5400.0 nM 5.27 Antiproliferative activity against human SUM149PT cells after 48 hrs by alamar b... 22460033
K562 EC50 = 5400.0 nM 5.27 Antiproliferative activity against human K562 cells after 48 hrs by alamar blue ... 22460033
BXPC-3 EC50 = 15000.0 nM 4.82 Antiproliferative activity against human BxPC3 cells after 48 hrs by alamar blue... 22460033

Literature References

PubMed DOI Target Context # Activities
22460033 10.1016/j.bmcl.2012.02.099 Serine/threonine-protein kinase pim-1 1
22460033 10.1016/j.bmcl.2012.02.099 Serine/threonine-protein kinase pim-2 1
22460033 10.1016/j.bmcl.2012.02.099 Casein kinase II alpha/beta 1
22460033 10.1016/j.bmcl.2012.02.099 BXPC-3 1
22460033 10.1016/j.bmcl.2012.02.099 NON-PROTEIN TARGET 1
22460033 10.1016/j.bmcl.2012.02.099 K562 1
22460033 10.1016/j.bmcl.2012.02.099 MDA-MB-231 1
22460033 10.1016/j.bmcl.2012.02.099 MV4-11 1

Data from ChEMBL 36 via Core Engine