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Compound Detail

CHEMBL3937034

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Cn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNCC(O)C3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3937034
Phase Preclinical
Structure Type MOL
InChI Key WHGGAJVOOZRMSO-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
0.99
ALogP
9
HBA
2
HBD
96.9
PSA (Ų)
0.54
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 C20H22N8O
MW 390.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.63

Activity Summary

Ki 8 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.49 10.185 0.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.11 9.805 0.1 4
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 8.86 8.445 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 0.032 nM 10.49 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.078 nM 10.11 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.078 nM 10.11 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-3 Ki = 0.131 nM 9.88 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.316 nM 9.5 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.316 nM 9.5 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 1.39 nM 8.86 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 9.39 nM 8.03 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -

Data from ChEMBL 36 via Core Engine