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Compound Detail

CHEMBL2017323

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Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017323
Phase Preclinical
Structure Type MOL
InChI Key VQNRDEXAKNAZTQ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
5.63
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClN5S
MW 377.86
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -1.75

Activity Summary

EC50 5 meas. best 6.3
IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.7 8.7 2.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.52 8.52 3.0 1
Casein kinase II alpha/beta
CHEMBL3038477
 IC50 8.05 8.05 9.0 1
MV4-11
CHEMBL613835
 EC50 6.3 6.3 500.0 1
MDA-MB-231
CHEMBL400
 EC50 5.58 5.58 2600.0 1
K562
CHEMBL385
 EC50 5.44 5.44 3600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.36 5.36 4400.0 1
BXPC-3
CHEMBL614530
 EC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 IC50 = 2.0 nM 8.7 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP... 22460033
Serine/threonine-protein kinase pim-1 IC50 = 3.0 nM 8.52 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM AT... 22460033
Casein kinase II alpha/beta IC50 = 9.0 nM 8.05 Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDD... 22460033
MV4-11 EC50 = 500.0 nM 6.3 Antiproliferative activity against human MV411 cells after 48 hrs by alamar blue... 22460033
MDA-MB-231 EC50 = 2600.0 nM 5.58 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by alamar... 22460033
K562 EC50 = 3600.0 nM 5.44 Antiproliferative activity against human K562 cells after 48 hrs by alamar blue ... 22460033
NON-PROTEIN TARGET EC50 = 4400.0 nM 5.36 Antiproliferative activity against human SUM149PT cells after 48 hrs by alamar b... 22460033
BXPC-3 EC50 = 11700.0 nM 4.93 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 Receptor-type tyrosine-protein kinase FLT3 2
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