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Compound Detail

CHEMBL3924903

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Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(OC3CCCC(N)C3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3924903
Phase Preclinical
Structure Type MOL
InChI Key UEYONFUBMMGJIX-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.23
ALogP
8
HBA
1
HBD
104.6
PSA (Ų)
0.56
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 C22H23N7O
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

Ki 12 meas. best 10.44
IC50 2 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.44 9.7767 0.0 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.16 9.66 0.1 6
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 9.11 8.5333 0.8 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.26 6.13 554.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 0.036 nM 10.44 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.069 nM 10.16 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.069 nM 10.16 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-3 Ki = 0.079 nM 10.1 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.094 nM 10.03 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.094 nM 10.03 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.779 nM 9.11 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.986 nM 9.01 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 1.64 nM 8.79 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-3 Ki = 1.63 nM 8.79 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 1.64 nM 8.79 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 33.3 nM 7.48 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 IC50 = 554.0 nM 6.26 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -
Serine/threonine-protein kinase pim-1 IC50 = 1000.0 nM 6.0 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -

Data from ChEMBL 36 via Core Engine