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Compound Detail

CHEMBL2017352

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COc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017352
Phase Preclinical
Structure Type MOL
InChI Key PUUIFRIHCXPFEM-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
4.99
ALogP
6
HBA
2
HBD
75.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15N5OS
MW 373.44
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.40

Activity Summary

EC50 5 meas. best 5.19
IC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.4 8.4 4.0 1
Casein kinase II alpha/beta
CHEMBL3038477
 IC50 8.3 8.3 5.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.22 8.22 6.0 1
MV4-11
CHEMBL613835
 EC50 5.19 5.19 6500.0 1
K562
CHEMBL385
 EC50 5.14 5.14 7200.0 1
MDA-MB-231
CHEMBL400
 EC50 5.13 5.13 7400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.09 5.09 8200.0 1
BXPC-3
CHEMBL614530
 EC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 4.0 nM 8.4 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM AT... 22460033
Casein kinase II alpha/beta IC50 = 5.0 nM 8.3 Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDD... 22460033
Serine/threonine-protein kinase pim-2 IC50 = 6.0 nM 8.22 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP... 22460033
MV4-11 EC50 = 6500.0 nM 5.19 Antiproliferative activity against human MV411 cells after 48 hrs by alamar blue... 22460033
K562 EC50 = 7200.0 nM 5.14 Antiproliferative activity against human K562 cells after 48 hrs by alamar blue ... 22460033
MDA-MB-231 EC50 = 7400.0 nM 5.13 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by alamar... 22460033
NON-PROTEIN TARGET EC50 = 8200.0 nM 5.09 Antiproliferative activity against human SUM149PT cells after 48 hrs by alamar b... 22460033
BXPC-3 EC50 = 28000.0 nM 4.55 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