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Compound Detail

CHEMBL3967523

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c1cncc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3967523
Phase Preclinical
Structure Type MOL
InChI Key PUECOGCCEUXMDA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
2.88
ALogP
6
HBA
2
HBD
82.6
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 C21H21N7
MW 371.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.40

Activity Summary

Ki 2 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.82 10.82 0.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 0.015 nM 10.82 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-1 Ki = 0.015 nM 10.82 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -

Literature References

PubMed DOI Target Context # Activities
28445037 10.1021/acs.jmedchem.7b00418 ADMET 10

Data from ChEMBL 36 via Core Engine