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Compound Detail

CHEMBL3960554

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Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960554
Phase Preclinical
Structure Type MOL
InChI Key OZGQEEVEYNXVFZ-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
2.38
ALogP
8
HBA
1
HBD
84.7
PSA (Ų)
0.58
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 C21H22N8
MW 386.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.41

Activity Summary

Ki 7 meas. best 10.7
IC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.7 10.6933 0.0 3
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.7 10.7 0.0 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 9.36 9.36 0.4 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.24 6.24 574.0 1
MM1.S
CHEMBL4296471
 IC50 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
CL 28.0 mL.min-1.kg-1 Rattus norvegicus
F 42.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 0.0199 nM 10.7 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.02 nM 10.7 Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-3 Ki = 0.02 nM 10.7 Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-1 Ki = 0.0204 nM 10.69 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.0204 nM 10.69 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.44 nM 9.36 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.44 nM 9.36 Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-1 IC50 = 574.0 nM 6.24 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -
MM1.S IC50 = 5000.0 nM 5.3 Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter-Gl... 28445037

Literature References

PubMed DOI Target Context # Activities
28445037 10.1021/acs.jmedchem.7b00418 ADMET 5
28445037 10.1021/acs.jmedchem.7b00418 Rattus norvegicus 2
28445037 10.1021/acs.jmedchem.7b00418 Liver 1
28445037 10.1021/acs.jmedchem.7b00418 Serine/threonine-protein kinase pim-1 1
28445037 10.1021/acs.jmedchem.7b00418 Serine/threonine-protein kinase pim-2 1
28445037 10.1021/acs.jmedchem.7b00418 Serine/threonine-protein kinase pim-3 1
28445037 10.1021/acs.jmedchem.7b00418 MM1.S 1

Data from ChEMBL 36 via Core Engine