Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3914639

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-n2ncc3cnc(-c4cncc(C)n4)cc32)nc1N1CCC[C@H](N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3914639
Phase Preclinical
Structure Type MOL
InChI Key FPBWUTAWSOLPQI-INIZCTEOSA-N
4
Targets
9
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.52
ALogP
9
HBA
1
HBD
107.9
PSA (Ų)
0.54
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 C22H24N8O
MW 416.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

Ki 7 meas. best 10.89
IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.89 10.89 0.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.74 10.6933 0.0 3
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 9.96 9.915 0.1 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.66 6.66 220.0 1
MM1.S
CHEMBL4296471
 IC50 6.3 6.3 500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
CL 34.0 mL.min-1.kg-1 Rattus norvegicus
F 103.0 % 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 = 0.013 nM 10.89 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.018 nM 10.74 Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-1 Ki = 0.0212 nM 10.67 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.0212 nM 10.67 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.11 nM 9.96 Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-2 Ki = 0.134 nM 9.87 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 IC50 = 220.0 nM 6.66 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -
MM1.S IC50 = 500.0 nM 6.3 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 Unchecked 4
28445037 10.1021/acs.jmedchem.7b00418 ADMET 2
28445037 10.1021/acs.jmedchem.7b00418 Rattus norvegicus 2
28445037 10.1021/acs.jmedchem.7b00418 Serine/threonine-protein kinase pim-1 2
28445037 10.1021/acs.jmedchem.7b00418 Voltage-gated inwardly rectifying potassium channel KCNH2 2
28445037 10.1021/acs.jmedchem.7b00418 Liver 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
28445037 10.1021/acs.jmedchem.7b00418 Dual specificity protein kinase CLK1 1
28445037 10.1021/acs.jmedchem.7b00418 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine