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Compound Detail

CHEMBL1915636

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Fc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915636
Phase Preclinical
Structure Type MOL
InChI Key ABUQYEHMIDSXIU-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.59
ALogP
5
HBA
2
HBD
79.4
PSA (Ų)
0.45
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 C20H12F2N6
MW 374.35
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.17

Activity Summary

EC50 7 meas. best 7.5
IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 9.0 9.0 1.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.7 8.7 2.0 1
MV4-11
CHEMBL613835
 EC50 7.5 7.5 32.0 1
K562
CHEMBL385
 EC50 6.66 6.66 220.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 EC50 6.28 6.28 530.0 1
MIA PaCa-2
CHEMBL614725
 EC50 6.08 6.08 830.0 1
PC-3
CHEMBL390
 EC50 5.69 5.69 2050.0 1
MDA-MB-231
CHEMBL400
 EC50 5.5 5.5 3140.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 EC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 IC50 = 1.0 nM 9.0 Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometr... 21982499
Serine/threonine-protein kinase pim-1 IC50 = 2.0 nM 8.7 Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometr... 21982499
MV4-11 EC50 = 32.0 nM 7.5 Antiproliferative activity against human MV411 cells assessed as cell viability ... 21982499
K562 EC50 = 220.0 nM 6.66 Antiproliferative activity against human K562 cells assessed as cell viability a... 21982499
Bcl2-associated agonist of cell death EC50 = 530.0 nM 6.28 Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as p... 21982499
MIA PaCa-2 EC50 = 830.0 nM 6.08 Antiproliferative activity against human MIAPaCa2 cells assessed as cell viabili... 21982499
PC-3 EC50 = 2050.0 nM 5.69 Antiproliferative activity against human PC3 cells assessed as cell viability af... 21982499
MDA-MB-231 EC50 = 3140.0 nM 5.5 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 21982499
Receptor-type tyrosine-protein kinase FLT3 EC50 = 5300.0 nM 5.28 Inhibition of FLT3 phosphorylation at Tyr591 in human MV-4-11 cells assessed as ... 21982499

Literature References

PubMed DOI Target Context # Activities
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-1 1
21982499 10.1016/j.bmcl.2011.09.059 Serine/threonine-protein kinase pim-2 1
21982499 10.1016/j.bmcl.2011.09.059 Bcl2-associated agonist of cell death 1
21982499 10.1016/j.bmcl.2011.09.059 Receptor-type tyrosine-protein kinase FLT3 1
21982499 10.1016/j.bmcl.2011.09.059 MV4-11 1
21982499 10.1016/j.bmcl.2011.09.059 K562 1
21982499 10.1016/j.bmcl.2011.09.059 PC-3 1
21982499 10.1016/j.bmcl.2011.09.059 MDA-MB-231 1
21982499 10.1016/j.bmcl.2011.09.059 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine