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Compound Detail

CHEMBL3937096

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Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNC(C)C3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3937096
Phase Preclinical
Structure Type MOL
InChI Key BVSPZNRNBYKDLE-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
2.38
ALogP
8
HBA
1
HBD
84.7
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 C21H22N8
MW 386.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

Ki 12 meas. best 10.66
IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.66 10.3033 0.0 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.34 10.0667 0.0 6
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 9.27 9.08 0.5 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.4 6.22 400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 0.022 nM 10.66 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
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 = 0.046 nM 10.34 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.046 nM 10.34 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.06 nM 10.22 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.06 nM 10.22 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-3 Ki = 0.164 nM 9.79 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.228 nM 9.64 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 Ki = 0.228 nM 9.64 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.54 nM 9.27 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 0.596 nM 9.22 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-2 Ki = 1.79 nM 8.75 Kinase Binding Assay: PIM-1, -2, and -3 enzymes were generated as fusion protein... -
Serine/threonine-protein kinase pim-1 IC50 = 400.0 nM 6.4 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -
Serine/threonine-protein kinase pim-1 IC50 = 457.0 nM 6.34 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -
Serine/threonine-protein kinase pim-1 IC50 = 1200.0 nM 5.92 In Vitro Cell Proliferation Potency Assay: BaF3, a murine interleukin-3 dependen... -

Data from ChEMBL 36 via Core Engine