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Compound Detail

CHEMBL3929011

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Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(C3CCCC(N)C3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929011
Phase Preclinical
Structure Type MOL
InChI Key GAMSTIVHSDPIFY-UHFFFAOYSA-N
3
Targets
19
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
3.57
ALogP
7
HBA
1
HBD
95.4
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 C22H23N7
MW 385.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.93

Activity Summary

Ki 16 meas. best 10.46
IC50 3 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.46 9.95 0.0 4
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.32 9.73 0.0 8
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 9.17 8.6875 0.7 4
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.5 6.2133 317.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 0.035 nM 10.46 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.048 nM 10.32 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.048 nM 10.32 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-3 Ki = 0.074 nM 10.13 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.086 nM 10.07 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.086 nM 10.07 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-3 Ki = 0.169 nM 9.77 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-3 Ki = 0.36 nM 9.44 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.483 nM 9.32 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.483 nM 9.32 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.609 nM 9.21 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.609 nM 9.21 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.672 nM 9.17 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.936 nM 9.03 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 2.99 nM 8.52 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... -
Serine/threonine-protein kinase pim-1 IC50 = 317.0 nM 6.5 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -
Serine/threonine-protein kinase pim-1 IC50 = 459.0 nM 6.34 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -
Serine/threonine-protein kinase pim-1 IC50 = 1600.0 nM 5.8 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -

Data from ChEMBL 36 via Core Engine